-
1
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Delivery Rev 1997, 23:3-25.
-
(1997)
Adv Drug Delivery Rev
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
2
-
-
84913364150
-
Ueber die analytischen Figuren, welche in der Mathematik Bäume genannt werden und ihre Anwendung auf die Theorie chemischer Verbindungen
-
Cayley E. Ueber die analytischen Figuren, welche in der Mathematik Bäume genannt werden und ihre Anwendung auf die Theorie chemischer Verbindungen. Chem Ber 1875, 8:1056-1059.
-
(1875)
Chem Ber
, vol.8
, pp. 1056-1059
-
-
Cayley, E.1
-
3
-
-
84961493070
-
Zur statistik chemischer verbindungen
-
Schiff H. Zur statistik chemischer verbindungen. Chem Ber 1875, 8:1542-1547.
-
(1875)
Chem Ber
, vol.8
, pp. 1542-1547
-
-
Schiff, H.1
-
4
-
-
0000760153
-
The number of isomeric hydrocarbons of the methane series
-
Henze HR, Blair CM. The number of isomeric hydrocarbons of the methane series. J Am Chem Soc 1931, 53:3077-3085.
-
(1931)
J Am Chem Soc
, vol.53
, pp. 3077-3085
-
-
Henze, H.R.1
Blair, C.M.2
-
5
-
-
0037498087
-
A survey and new results on computer enumeration of polyhex and fusene hydrocarbons
-
Brinkmann G, Caporossi G, Hansen P. A survey and new results on computer enumeration of polyhex and fusene hydrocarbons. J Chem Inf Comput Sci 2003, 43:842-851.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 842-851
-
-
Brinkmann, G.1
Caporossi, G.2
Hansen, P.3
-
6
-
-
77952847496
-
The polyhex/polypent topological paradigm: regularities in the isomer numbers and topological properties of select subclasses of benzenoid hydrocarbons and related systems
-
Dias JR. The polyhex/polypent topological paradigm: regularities in the isomer numbers and topological properties of select subclasses of benzenoid hydrocarbons and related systems. Chem Soc Rev 2010, 39:1913-1924.
-
(2010)
Chem Soc Rev
, vol.39
, pp. 1913-1924
-
-
Dias, J.R.1
-
7
-
-
0030039619
-
The art and practice of structure-based drug design: a molecular modeling perspective
-
Bohacek RS, McMartin C, Guida WC. The art and practice of structure-based drug design: a molecular modeling perspective. Med Res Rev 1996, 16:3-50.
-
(1996)
Med Res Rev
, vol.16
, pp. 3-50
-
-
Bohacek, R.S.1
McMartin, C.2
Guida, W.C.3
-
9
-
-
0037362041
-
Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups
-
Ertl P. Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups. J Chem Inf Comput Sci 2003, 43:374-380.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 374-380
-
-
Ertl, P.1
-
10
-
-
42449146190
-
Public chemical compound databases
-
Williams AJ. Public chemical compound databases. Curr Opin Drug Discov Devel 2008, 11:393-404.
-
(2008)
Curr Opin Drug Discov Devel
, vol.11
, pp. 393-404
-
-
Williams, A.J.1
-
11
-
-
54949108677
-
Chapter 12 PubChem: integrated platform of small molecules and biological activities
-
Ralph AW, David CS, eds. Vol. Amsterdam: Elsevier
-
Bolton EE, Wang Y, Thiessen PA, Bryant SH. Chapter 12 PubChem: integrated platform of small molecules and biological activities. In: Ralph AW, David CS, eds. Annual Reports in Computational Chemistry. Vol. 4. Amsterdam: Elsevier; 2008, 217-241.
-
(2008)
Annual Reports in Computational Chemistry
, vol.4
, pp. 217-241
-
-
Bolton, E.E.1
Wang, Y.2
Thiessen, P.A.3
Bryant, S.H.4
-
12
-
-
67849104638
-
PubChem: a public information system for analyzing bioactivities of small molecules
-
Wang Y, Xiao J, Suzek TO, Zhang J, Wang J, Bryant SH. PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res. 2009, 37:W623-W633.
-
(2009)
Nucleic Acids Res.
, vol.37
-
-
Wang, Y.1
Xiao, J.2
Suzek, T.O.3
Zhang, J.4
Wang, J.5
Bryant, S.H.6
-
13
-
-
13844312649
-
ZINC - A free database of commercially available compounds for virtual screening
-
Irwin JJ, Shoichet BK. ZINC - A free database of commercially available compounds for virtual screening. J Chem Inf Model 2005, 45, 177-182.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
14
-
-
0035324932
-
Comparison of the NCI open database with seven large chemical structural databases
-
Voigt JH, Bienfait B, Wang S, Nicklaus MC. Comparison of the NCI open database with seven large chemical structural databases. J Chem Inf Comput Sci 2001, 41:702-712.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 702-712
-
-
Voigt, J.H.1
Bienfait, B.2
Wang, S.3
Nicklaus, M.C.4
-
15
-
-
27944507949
-
ChemDB: a public database of small molecules and related chemoinformatics resources
-
Chen J, Swamidass SJ, Dou Y, Bruand J, Baldi P. ChemDB: a public database of small molecules and related chemoinformatics resources. Bioinformatics 2005, 21:4133-4139.
-
(2005)
Bioinformatics
, vol.21
, pp. 4133-4139
-
-
Chen, J.1
Swamidass, S.J.2
Dou, Y.3
Bruand, J.4
Baldi, P.5
-
17
-
-
33846108633
-
BindingDB: a Web-accessible database of experimentally determined protein-ligand binding affinities
-
Liu T, Lin Y, Wen X, Jorissen RN, Gilson MK. BindingDB: a Web-accessible database of experimentally determined protein-ligand binding affinities. Nucleic Acids Res. 2007, 35:D198-D201.
-
(2007)
Nucleic Acids Res.
, vol.35
-
-
Liu, T.1
Lin, Y.2
Wen, X.3
Jorissen, R.N.4
Gilson, M.K.5
-
18
-
-
38549121773
-
ChemBank: a small-molecule screening and cheminformatics resource database
-
Seiler KP, George GA, Happ MP, Bodycombe NE, Carrinski HA, Norton S, Brudz S, Sullivan JP, Muhlich J, Serrano M, Ferraiolo P, Tolliday NJ, Schreiber SL, Clemons PA. ChemBank: a small-molecule screening and cheminformatics resource database. Nucleic Acids Res. 2008, 36:D351-D359.
-
(2008)
Nucleic Acids Res.
, vol.36
-
-
Seiler, K.P.1
George, G.A.2
Happ, M.P.3
Bodycombe, N.E.4
Carrinski, H.A.5
Norton, S.6
Brudz, S.7
Sullivan, J.P.8
Muhlich, J.9
Serrano, M.10
Ferraiolo, P.11
Tolliday, N.J.12
Schreiber, S.L.13
Clemons, P.A.14
-
19
-
-
61749093196
-
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
-
Warr WA. ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI). J Comput Aided Mol Des 2009, 23:195-198.
-
(2009)
J Comput Aided Mol Des
, vol.23
, pp. 195-198
-
-
Warr, W.A.1
-
20
-
-
84856370732
-
ChEMBL: a large-scale bioactivity database for drug discovery
-
Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 2011.
-
(2011)
Nucleic Acids Res.
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
Chambers, J.4
Davies, M.5
Hersey, A.6
Light, Y.7
McGlinchey, S.8
Michalovich, D.9
Al-Lazikani, B.10
Overington, J.P.11
-
21
-
-
78651317084
-
The Comparative Toxicogenomics Database: update 2011
-
Davis AP, King BL, Mockus S, Murphy CG, Saraceni-Richards C, Rosenstein M, Wiegers T, Mattingly CJ. The Comparative Toxicogenomics Database: update 2011. Nucleic Acids Res. 2011, 39:D1067-D1072.
-
(2011)
Nucleic Acids Res.
, vol.39
-
-
Davis, A.P.1
King, B.L.2
Mockus, S.3
Murphy, C.G.4
Saraceni-Richards, C.5
Rosenstein, M.6
Wiegers, T.7
Mattingly, C.J.8
-
22
-
-
58149202163
-
HMDB: a knowledgebase for the human metabolome
-
Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I. HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009, 37:D603-D610.
-
(2009)
Nucleic Acids Res.
, vol.37
-
-
Wishart, D.S.1
Knox, C.2
Guo, A.C.3
Eisner, R.4
Young, N.5
Gautam, B.6
Hau, D.D.7
Psychogios, N.8
Dong, E.9
Bouatra, S.10
Mandal, R.11
Sinelnikov, I.12
Xia, J.13
Jia, L.14
Cruz, J.A.15
Lim, E.16
Sobsey, C.A.17
Shrivastava, S.18
Huang, P.19
Liu, P.20
Fang, L.21
Peng, J.22
Fradette, R.23
Cheng, D.24
Tzur, D.25
Clements, M.26
Lewis, A.27
De Souza, A.28
Zuniga, A.29
Dawe, M.30
Xiong, Y.31
Clive, D.32
Greiner, R.33
Nazyrova, A.34
Shaykhutdinov, R.35
Li, L.36
Vogel, H.J.37
Forsythe, I.38
more..
-
23
-
-
75549091977
-
SMPDB: the small molecule pathway database
-
Frolkis A, Knox C, Lim E, Jewison T, Law V, Hau DD, Liu P, Gautam B, Ly S, Guo AC, Xia J, Liang Y, Shrivastava S, Wishart DS. SMPDB: the small molecule pathway database. Nucleic Acids Res. 2010, 38:D480-D487.
-
(2010)
Nucleic Acids Res.
, vol.38
-
-
Frolkis, A.1
Knox, C.2
Lim, E.3
Jewison, T.4
Law, V.5
Hau, D.D.6
Liu, P.7
Gautam, B.8
Ly, S.9
Guo, A.C.10
Xia, J.11
Liang, Y.12
Shrivastava, S.13
Wishart, D.S.14
-
24
-
-
78651287426
-
DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
-
Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs. Nucleic Acids Res. 2011, 39:D1035-D1041.
-
(2011)
Nucleic Acids Res.
, vol.39
-
-
Knox, C.1
Law, V.2
Jewison, T.3
Liu, P.4
Ly, S.5
Frolkis, A.6
Pon, A.7
Banco, K.8
Mak, C.9
Neveu, V.10
Djoumbou, Y.11
Eisner, R.12
Guo, A.C.13
Wishart, D.S.14
-
25
-
-
70349482953
-
Novel trends in high-throughput screening
-
Mayr LM, Bojanic D. Novel trends in high-throughput screening. Curr. Opin. Pharmacol. 2009, 9:580-588.
-
(2009)
Curr. Opin. Pharmacol.
, vol.9
, pp. 580-588
-
-
Mayr, L.M.1
Bojanic, D.2
-
26
-
-
79955965972
-
Recent trends and observations in the design of high-quality screening collections
-
Renner S, Popov M, Schuffenhauer A, Roth HJ, Breitenstein W, Marzinzik A, Lewis I, Krastel P, Nigsch F, Jenkins J, Jacoby E. Recent trends and observations in the design of high-quality screening collections. Future Med. Chem. 2011, 3:751-766.
-
(2011)
Future Med. Chem.
, vol.3
, pp. 751-766
-
-
Renner, S.1
Popov, M.2
Schuffenhauer, A.3
Roth, H.J.4
Breitenstein, W.5
Marzinzik, A.6
Lewis, I.7
Krastel, P.8
Nigsch, F.9
Jenkins, J.10
Jacoby, E.11
-
27
-
-
77952716960
-
Molecular shape and medicinal chemistry: a perspective
-
Nicholls A, McGaughey GB, Sheridan RP, Good AC, Warren G, Mathieu M, Muchmore SW, Brown SP, Grant JA, Haigh JA, Nevins N, Jain AN, Kelley B. Molecular shape and medicinal chemistry: a perspective. J Med Chem 2010, 53:3862-3886.
-
(2010)
J Med Chem
, vol.53
, pp. 3862-3886
-
-
Nicholls, A.1
McGaughey, G.B.2
Sheridan, R.P.3
Good, A.C.4
Warren, G.5
Mathieu, M.6
Muchmore, S.W.7
Brown, S.P.8
Grant, J.A.9
Haigh, J.A.10
Nevins, N.11
Jain, A.N.12
Kelley, B.13
-
28
-
-
77953631827
-
A medicinal chemist's guide to molecular interactions
-
Bissantz C, Kuhn B, Stahl M. A medicinal chemist's guide to molecular interactions. J Med Chem 2010, 53:5061-5084.
-
(2010)
J Med Chem
, vol.53
, pp. 5061-5084
-
-
Bissantz, C.1
Kuhn, B.2
Stahl, M.3
-
29
-
-
33745199815
-
Virtual ligand screening: strategies, perspectives and limitations
-
Klebe G. Virtual ligand screening: strategies, perspectives and limitations. Drug Discov Today 2006, 11:580-594.
-
(2006)
Drug Discov Today
, vol.11
, pp. 580-594
-
-
Klebe, G.1
-
30
-
-
70349768241
-
Docking and chemoinformatic screens for new ligands and targets
-
Kolb P, Ferreira RS, Irwin JJ, Shoichet BK. Docking and chemoinformatic screens for new ligands and targets. Curr Opin Biotechnol 2009, 20:429-436.
-
(2009)
Curr Opin Biotechnol
, vol.20
, pp. 429-436
-
-
Kolb, P.1
Ferreira, R.S.2
Irwin, J.J.3
Shoichet, B.K.4
-
31
-
-
23844449940
-
Computer-based de novo design of drug-like molecules
-
Schneider G, Fechner U. Computer-based de novo design of drug-like molecules. Nat. Rev. Drug Discov. 2005, 4:649-663.
-
(2005)
Nat. Rev. Drug Discov.
, vol.4
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
32
-
-
77957920721
-
Chemical space as a source for new drugs
-
Reymond JL, Van Deursen R, Blum LC, Ruddigkeit L. Chemical space as a source for new drugs. Med Chem Commun 2010, 1:30-38.
-
(2010)
Med Chem Commun
, vol.1
, pp. 30-38
-
-
Reymond, J.L.1
Van Deursen, R.2
Blum, L.C.3
Ruddigkeit, L.4
-
33
-
-
33947298489
-
Applications of artificial intelligence for chemical inference. I. Number of possible organic compounds. Acyclic structures containing carbon, hydrogen, oxygen, and nitrogen
-
Lederberg J, Sutherland GL, Buchanan BG, Feigenbaum EA, Robertson AV, Duffield AM, Djerassi C. Applications of artificial intelligence for chemical inference. I. Number of possible organic compounds. Acyclic structures containing carbon, hydrogen, oxygen, and nitrogen. J Am Chem Soc 1969, 91:2973-2976.
-
(1969)
J Am Chem Soc
, vol.91
, pp. 2973-2976
-
-
Lederberg, J.1
Sutherland, G.L.2
Buchanan, B.G.3
Feigenbaum, E.A.4
Robertson, A.V.5
Duffield, A.M.6
Djerassi, C.7
-
34
-
-
33646232758
-
Applications of artificial intelligence for chemical inference. II. Interpretation of low-resolution mass spectra of ketones
-
Duffield AM, Robertson AV, Djerassi C, Buchanan BG, Sutherland GL, Feigenbaum EA, Lederberg J. Applications of artificial intelligence for chemical inference. II. Interpretation of low-resolution mass spectra of ketones. J Am Chem Soc 1969, 91:2977-2981.
-
(1969)
J Am Chem Soc
, vol.91
, pp. 2977-2981
-
-
Duffield, A.M.1
Robertson, A.V.2
Djerassi, C.3
Buchanan, B.G.4
Sutherland, G.L.5
Feigenbaum, E.A.6
Lederberg, J.7
-
35
-
-
0040438014
-
Applications of artificial intelligence for chemical inference. 22. Automatic rule formation in mass spectrometry by means of the meta-DENDRAL program
-
Buchanan BG, Smith DH, White WC, Gritter RJ, Feigenbaum EA, Lederberg J, Djerassi C. Applications of artificial intelligence for chemical inference. 22. Automatic rule formation in mass spectrometry by means of the meta-DENDRAL program. J Am Chem Soc 1976, 98:6168-6178.
-
(1976)
J Am Chem Soc
, vol.98
, pp. 6168-6178
-
-
Buchanan, B.G.1
Smith, D.H.2
White, W.C.3
Gritter, R.J.4
Feigenbaum, E.A.5
Lederberg, J.6
Djerassi, C.7
-
36
-
-
0142004546
-
Structure generation of constitutional isomers from structural fragments
-
Bohanec S, Zupan J. Structure generation of constitutional isomers from structural fragments. J Chem Inf Comput Sci 1991, 31:531-540.
-
(1991)
J Chem Inf Comput Sci
, vol.31
, pp. 531-540
-
-
Bohanec, S.1
Zupan, J.2
-
37
-
-
0002522622
-
Irredundant generation of isomeric molecular structures with some known fragments
-
Molchanova MS, Zefirov NS. Irredundant generation of isomeric molecular structures with some known fragments. J Chem Inf Comput Sci 1998, 38:8-22.
-
(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 8-22
-
-
Molchanova, M.S.1
Zefirov, N.S.2
-
38
-
-
0016722472
-
A model of inexact reasoning in medicine
-
Shortliffe EH, Buchanan BG. A model of inexact reasoning in medicine. Math Biosci 1975, 23:351-379.
-
(1975)
Math Biosci
, vol.23
, pp. 351-379
-
-
Shortliffe, E.H.1
Buchanan, B.G.2
-
39
-
-
0019563065
-
Planning with constraints (MOLGEN: part 1)
-
Mark S. Planning with constraints (MOLGEN: part 1). Artif Intell 1981, 16:111-139.
-
(1981)
Artif Intell
, vol.16
, pp. 111-139
-
-
Mark, S.1
-
40
-
-
0023173201
-
Prediction of the folding of short polypeptide segments by uniform conformational sampling
-
Bruccoleri RE, Karplus M. Prediction of the folding of short polypeptide segments by uniform conformational sampling. Biopolymers 1987, 26:137-168.
-
(1987)
Biopolymers
, vol.26
, pp. 137-168
-
-
Bruccoleri, R.E.1
Karplus, M.2
-
41
-
-
0001219138
-
Computer-assisted structure elucidation. Part II: indirect database approaches and established systems
-
Warr WA. Computer-assisted structure elucidation. Part II: indirect database approaches and established systems. Anal Chem 1993, 65:1087A-1095A.
-
(1993)
Anal Chem
, vol.65
-
-
Warr, W.A.1
-
42
-
-
0000186997
-
Fully automated structure elucidation: a spectroscopist's dream comes true
-
Will M, Fachinger W, Richert JR. Fully automated structure elucidation: a spectroscopist's dream comes true. J Chem Inf Comput Sci 1996, 36:221-227.
-
(1996)
J Chem Inf Comput Sci
, vol.36
, pp. 221-227
-
-
Will, M.1
Fachinger, W.2
Richert, J.R.3
-
43
-
-
0035526153
-
SENECA: a platform-independent, distributed, and parallel system for computer-assisted structure elucidation in organic chemistry
-
Steinbeck C. SENECA: a platform-independent, distributed, and parallel system for computer-assisted structure elucidation in organic chemistry. J Chem Inf Comput Sci 2001, 41:1500-1507.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 1500-1507
-
-
Steinbeck, C.1
-
44
-
-
4444369986
-
Recent developments in automated structure elucidation of natural products
-
Steinbeck C. Recent developments in automated structure elucidation of natural products. Nat Prod Rep 2004, 21:512-518.
-
(2004)
Nat Prod Rep
, vol.21
, pp. 512-518
-
-
Steinbeck, C.1
-
45
-
-
74049120725
-
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream
-
Elyashberg M, Blinov K, Molodtsov S, Smurnyy Y, Williams AJ, Churanova T. Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream. J. Cheminform. 2009, 1:3.
-
(2009)
J. Cheminform.
, vol.1
, pp. 3
-
-
Elyashberg, M.1
Blinov, K.2
Molodtsov, S.3
Smurnyy, Y.4
Williams, A.J.5
Churanova, T.6
-
46
-
-
0024549279
-
Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces
-
Danziger DJ, Dean PM. Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces. Proc R Soc London B 1989, 236:101-113.
-
(1989)
Proc R Soc London B
, vol.236
, pp. 101-113
-
-
Danziger, D.J.1
Dean, P.M.2
-
47
-
-
0032058905
-
RECAP-retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
Lewell XQ, Judd DB, Watson SP, Hann MM. RECAP-retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J Chem Inf Comput Sci 1998, 38:511-522.
-
(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.B.2
Watson, S.P.3
Hann, M.M.4
-
48
-
-
0034256065
-
The in silico world of virtual libraries
-
Leach AR, Hann MM. The in silico world of virtual libraries. Drug Discov Today 2000, 5:326-336.
-
(2000)
Drug Discov Today
, vol.5
, pp. 326-336
-
-
Leach, A.R.1
Hann, M.M.2
-
49
-
-
66249098082
-
Knowledge-based approach to de novo design using reaction vectors
-
Patel H, Bodkin MJ, Chen B, Gillet VJ. Knowledge-based approach to de novo design using reaction vectors. J ChemInf Model 2009, 49:1163-1184.
-
(2009)
J ChemInf Model
, vol.49
, pp. 1163-1184
-
-
Patel, H.1
Bodkin, M.J.2
Chen, B.3
Gillet, V.J.4
-
50
-
-
2442647742
-
BREED: generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV protease
-
Pierce AC, Rao G, Bemis GW. BREED: generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV protease. J Med Chem 2004, 47:2768-2775.
-
(2004)
J Med Chem
, vol.47
, pp. 2768-2775
-
-
Pierce, A.C.1
Rao, G.2
Bemis, G.W.3
-
51
-
-
43049096782
-
Similarity searching and scaffold hopping in synthetically accessible combinatorial chemistry spaces
-
Boehm M, Wu T-Y, Claussen H, Lemmen C. Similarity searching and scaffold hopping in synthetically accessible combinatorial chemistry spaces. J Med Chem 2008, 51:2468-2480.
-
(2008)
J Med Chem
, vol.51
, pp. 2468-2480
-
-
Boehm, M.1
Wu, T.-Y.2
Claussen, H.3
Lemmen, C.4
-
52
-
-
0024503067
-
Automated site-directed drug design: the concept of spacer skeletons for primary structure generation
-
Lewis RA, Dean PM. Automated site-directed drug design: the concept of spacer skeletons for primary structure generation. Proc. R Soc. London B 1989, 236:125-140.
-
(1989)
Proc. R Soc. London B
, vol.236
, pp. 125-140
-
-
Lewis, R.A.1
Dean, P.M.2
-
53
-
-
0024501968
-
Automated site-directed drug design: the formation of molecular templates in primary structure generation
-
Lewis RA, Dean PM. Automated site-directed drug design: the formation of molecular templates in primary structure generation. Proc. R Soc. London B 1989, 236:141-162.
-
(1989)
Proc. R Soc. London B
, vol.236
, pp. 141-162
-
-
Lewis, R.A.1
Dean, P.M.2
-
54
-
-
0011803040
-
Automated structure design in 3D
-
Gillet VJ, Johnson AP, Mata P, Sike S. Automated structure design in 3D. Tetrahedron Comput Methodol 1990, 3:681-696.
-
(1990)
Tetrahedron Comput Methodol
, vol.3
, pp. 681-696
-
-
Gillet, V.J.1
Johnson, A.P.2
Mata, P.3
Sike, S.4
-
55
-
-
0025988461
-
Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation
-
Nishibata Y, Itai A. Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation. Tetrahedron 1991, 47:8985-8990.
-
(1991)
Tetrahedron
, vol.47
, pp. 8985-8990
-
-
Nishibata, Y.1
Itai, A.2
-
56
-
-
0026694615
-
Automated site-directed drug design using molecular lattices
-
Lewis RA, Roe DC, Huang C, Ferrin TE, Langridge R, Kuntz ID. Automated site-directed drug design using molecular lattices. J Mol Graph 1992, 10:66-78.
-
(1992)
J Mol Graph
, vol.10
, pp. 66-78
-
-
Lewis, R.A.1
Roe, D.C.2
Huang, C.3
Ferrin, T.E.4
Langridge, R.5
Kuntz, I.D.6
-
57
-
-
0026813925
-
The computer program LUDI: a new method for the de novo design of enzyme inhibitors
-
Böhm H-J The computer program LUDI: a new method for the de novo design of enzyme inhibitors. J Comput Aided Mol Des 1992, 6:61-78.
-
(1992)
J Comput Aided Mol Des
, vol.6
, pp. 61-78
-
-
Böhm, H.-J.1
-
58
-
-
0027027467
-
LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads
-
Böhm H-J LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads. J Comput Aided Mol Des 1992, 6:593-606.
-
(1992)
J Comput Aided Mol Des
, vol.6
, pp. 593-606
-
-
Böhm, H.-J.1
-
59
-
-
0027658106
-
A novel computational tool for automated structure-based drug design
-
Böhm H-J. A novel computational tool for automated structure-based drug design. J. Mol. Recogn. 1993, 6:131-137.
-
(1993)
J. Mol. Recogn.
, vol.6
, pp. 131-137
-
-
Böhm, H.-J.1
-
60
-
-
0027136267
-
The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses
-
Tschinke V, Cohen NC. The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses. J Med Chem 1993, 36:3863-3870.
-
(1993)
J Med Chem
, vol.36
, pp. 3863-3870
-
-
Tschinke, V.1
Cohen, N.C.2
-
61
-
-
0001391169
-
SPLICE: A program to assemble partial query solutions from three-dimensional database searches into novel ligands
-
Ho CMW, Marshall GR. SPLICE: A program to assemble partial query solutions from three-dimensional database searches into novel ligands. J Comput Aided Mol Des 1993, 7:623-647.
-
(1993)
J Comput Aided Mol Des
, vol.7
, pp. 623-647
-
-
Ho, C.M.W.1
Marshall, G.R.2
-
62
-
-
0027193713
-
GroupBuild: a fragment-based method for de novo drug design
-
Rotstein SH, Murcko MA. GroupBuild: a fragment-based method for de novo drug design. J Med Chem 1993, 36:1700-1710.
-
(1993)
J Med Chem
, vol.36
, pp. 1700-1710
-
-
Rotstein, S.H.1
Murcko, M.A.2
-
63
-
-
0348242299
-
CONCEPTS: new dynamic algorithm for de novo drug suggestion
-
Pearlman DA, Murcko MA. CONCEPTS: new dynamic algorithm for de novo drug suggestion. J. Comput. Chem. 1993, 14:1184-1193.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1184-1193
-
-
Pearlman, D.A.1
Murcko, M.A.2
-
64
-
-
0027586682
-
SPROUT: a program for structure generation
-
Gillet V, Johnson AP, Mata P, Sike S, Williams P. SPROUT: a program for structure generation. J Comput Aided Mol Des 1993, 7:127-153.
-
(1993)
J Comput Aided Mol Des
, vol.7
, pp. 127-153
-
-
Gillet, V.1
Johnson, A.P.2
Mata, P.3
Sike, S.4
Williams, P.5
-
65
-
-
0028167547
-
SPROUT: recent developments in the de novo design of molecules
-
Gillet VJ, Newell W, Mata P, Myatt G, Sike S, Zsoldos Z, Johnson AP. SPROUT: recent developments in the de novo design of molecules. J Chem Inf Comput Sci 1994, 34:207-217.
-
(1994)
J Chem Inf Comput Sci
, vol.34
, pp. 207-217
-
-
Gillet, V.J.1
Newell, W.2
Mata, P.3
Myatt, G.4
Sike, S.5
Zsoldos, Z.6
Johnson, A.P.7
-
66
-
-
0001125111
-
SPROUT: 3D structure generation using templates
-
Mata P, Gillet VJ, Johnson AP, Lampreia J, Myatt GJ, Sike S, Stebbings AL. SPROUT: 3D structure generation using templates. J Chem Inf Comput Sci 1995, 35, 479-493.
-
(1995)
J Chem Inf Comput Sci
, vol.35
, pp. 479-493
-
-
Mata, P.1
Gillet, V.J.2
Johnson, A.P.3
Lampreia, J.4
Myatt, G.J.5
Sike, S.6
Stebbings, A.L.7
-
67
-
-
33749250361
-
Molecular complexity analysis of de novo designed ligands
-
Boda K, Johnson AP. Molecular complexity analysis of de novo designed ligands. J Med Chem 2006, 49:5869-5879.
-
(2006)
J Med Chem
, vol.49
, pp. 5869-5879
-
-
Boda, K.1
Johnson, A.P.2
-
69
-
-
0025916872
-
Functionality maps of binding sites: a multiple copy simultaneous search method
-
Miranker A, Karplus M. Functionality maps of binding sites: a multiple copy simultaneous search method. Proteins 1991, 11:29-34.
-
(1991)
Proteins
, vol.11
, pp. 29-34
-
-
Miranker, A.1
Karplus, M.2
-
70
-
-
0027219536
-
Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase
-
Caflisch A, Miranker A, Karplus M. Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase. J Med Chem 1993, 36:2142-2167.
-
(1993)
J Med Chem
, vol.36
, pp. 2142-2167
-
-
Caflisch, A.1
Miranker, A.2
Karplus, M.3
-
71
-
-
0028282687
-
HOOK: a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site
-
Eisen MB, Wiley DC, Karplus M, Hubbard RE. HOOK: a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site. Proteins 1994, 19, 199-221.
-
(1994)
Proteins
, vol.19
, pp. 199-221
-
-
Eisen, M.B.1
Wiley, D.C.2
Karplus, M.3
Hubbard, R.E.4
-
72
-
-
0028036120
-
Multiple highly diverse structures complementary to enzyme binding sites: results of extensive application of a de novo design method incorporating combinatorial growth
-
Bohacek RS, McMartin C. Multiple highly diverse structures complementary to enzyme binding sites: results of extensive application of a de novo design method incorporating combinatorial growth. J Am Chem Soc 1994, 116:5560-5571.
-
(1994)
J Am Chem Soc
, vol.116
, pp. 5560-5571
-
-
Bohacek, R.S.1
McMartin, C.2
-
73
-
-
0029242576
-
PRO_LIGAND: an approach to de novo molecular design. 1. Application to the design of organic molecules
-
Clark DE, Frenkel D, Levy SA, Li J, Murray CW, Robson B, Waszkowycz B, Westhead DR. PRO_LIGAND: an approach to de novo molecular design. 1. Application to the design of organic molecules. J Comput Aided Mol Des 1995, 9:13-32.
-
(1995)
J Comput Aided Mol Des
, vol.9
, pp. 13-32
-
-
Clark, D.E.1
Frenkel, D.2
Levy, S.A.3
Li, J.4
Murray, C.W.5
Robson, B.6
Waszkowycz, B.7
Westhead, D.R.8
-
74
-
-
0028081385
-
PRO_LIGAND: an approach to de novo molecular design. 2. Design of novel molecules from molecular field analysis (MFA) models and pharmacophores
-
Waszkowycz B, Clark DE, Frenkel D, Li J, Murray CW, Robson B, Westhead DR. PRO_LIGAND: an approach to de novo molecular design. 2. Design of novel molecules from molecular field analysis (MFA) models and pharmacophores. J Med Chem 1994, 37:3994-4002.
-
(1994)
J Med Chem
, vol.37
, pp. 3994-4002
-
-
Waszkowycz, B.1
Clark, D.E.2
Frenkel, D.3
Li, J.4
Murray, C.W.5
Robson, B.6
Westhead, D.R.7
-
75
-
-
0029281478
-
PRO_LIGAND: an approach to de novo molecular design. 3. A genetic algorithm for structure refinement
-
Westhead DR, Clark DE, Frenkel D, Li J, Murray CW, Robson B, Waszkowycz B. PRO_LIGAND: an approach to de novo molecular design. 3. A genetic algorithm for structure refinement. J Comput Aided Mol Des 1995, 9:139-148.
-
(1995)
J Comput Aided Mol Des
, vol.9
, pp. 139-148
-
-
Westhead, D.R.1
Clark, D.E.2
Frenkel, D.3
Li, J.4
Murray, C.W.5
Robson, B.6
Waszkowycz, B.7
-
76
-
-
0029320501
-
PRO_LIGAND: an approach to de novo molecular design. 4. Application to the design of peptides
-
Frenkel D, Clark DE, Li J, Murray CW, Robson B, Waszkowycz B, Westhead DR. PRO_LIGAND: an approach to de novo molecular design. 4. Application to the design of peptides. J Comput Aided Mol Des 1995, 9:213-225.
-
(1995)
J Comput Aided Mol Des
, vol.9
, pp. 213-225
-
-
Frenkel, D.1
Clark, D.E.2
Li, J.3
Murray, C.W.4
Robson, B.5
Waszkowycz, B.6
Westhead, D.R.7
-
77
-
-
0345522652
-
PRO_LIGAND: an approach to de novo molecular design. 5. Tools for the analysis of generated structures
-
Clark DE, Murray CW. PRO_LIGAND: an approach to de novo molecular design. 5. Tools for the analysis of generated structures. J Chem Inf Comput Sci 1995, 35:914-923.
-
(1995)
J Chem Inf Comput Sci
, vol.35
, pp. 914-923
-
-
Clark, D.E.1
Murray, C.W.2
-
78
-
-
0029385233
-
PRO_LIGAND: an approach to de novo molecular design. 6. Flexible fitting in the design of peptides
-
Murray CW, Clark DE, Byrne DG. PRO_LIGAND: an approach to de novo molecular design. 6. Flexible fitting in the design of peptides. J Comput Aided Mol Des 1995, 9:381-395.
-
(1995)
J Comput Aided Mol Des
, vol.9
, pp. 381-395
-
-
Murray, C.W.1
Clark, D.E.2
Byrne, D.G.3
-
79
-
-
0029285723
-
A genetic algorithm for the automated generation of molecules within constraints
-
Glen RC, Payne AWR. A genetic algorithm for the automated generation of molecules within constraints. J Comput Aided Mol Des 1995, 9:181-202.
-
(1995)
J Comput Aided Mol Des
, vol.9
, pp. 181-202
-
-
Glen, R.C.1
Payne, A.W.R.2
-
80
-
-
0000934205
-
SMoG: de Novo Design Method Based on Simple, Fast, and Accurate Free Energy Estimates. 1. Methodology and Supporting Evidence
-
DeWitte RS, Shakhnovich EI. SMoG: de Novo Design Method Based on Simple, Fast, and Accurate Free Energy Estimates. 1. Methodology and Supporting Evidence. J Am Chem Soc 1996, 118:11733-11744.
-
(1996)
J Am Chem Soc
, vol.118
, pp. 11733-11744
-
-
DeWitte, R.S.1
Shakhnovich, E.I.2
-
81
-
-
0037142298
-
SMall Molecule Growth 2001 (SMoG2001): an improved knowledge-based scoring function for protein-ligand interactions
-
Ishchenko AV, Shakhnovich EI. SMall Molecule Growth 2001 (SMoG2001): an improved knowledge-based scoring function for protein-ligand interactions. J Med Chem 2002, 45:2770-2780.
-
(2002)
J Med Chem
, vol.45
, pp. 2770-2780
-
-
Ishchenko, A.V.1
Shakhnovich, E.I.2
-
82
-
-
0029965861
-
CONCERTS: dynamic connection of fragments as an approach to de novo ligand design
-
Pearlman DA, Murcko MA. CONCERTS: dynamic connection of fragments as an approach to de novo ligand design. J Med Chem 1996, 39:1651-1663.
-
(1996)
J Med Chem
, vol.39
, pp. 1651-1663
-
-
Pearlman, D.A.1
Murcko, M.A.2
-
83
-
-
0030277958
-
RASSE: a new method for structure-based drug design
-
Luo Z, Wang R, Lai L. RASSE: a new method for structure-based drug design. J Chem Inf Comput Sci 1996, 36:1187-1194.
-
(1996)
J Chem Inf Comput Sci
, vol.36
, pp. 1187-1194
-
-
Luo, Z.1
Wang, R.2
Lai, L.3
-
84
-
-
0031087525
-
PRO_SELECT: combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology
-
Murray CW, Clark DE, Auton TR, Firth MA, Li J, Sykes RA, Waszkowycz B, Westhead DR, Young SC. PRO_SELECT: combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology. J Comput Aided Mol Des 1997, 11:193-207.
-
(1997)
J Comput Aided Mol Des
, vol.11
, pp. 193-207
-
-
Murray, C.W.1
Clark, D.E.2
Auton, T.R.3
Firth, M.A.4
Li, J.5
Sykes, R.A.6
Waszkowycz, B.7
Westhead, D.R.8
Young, S.C.9
-
85
-
-
0037022302
-
Combinatorial computational method gives new picomolar ligands for a known enzyme
-
Grzybowski BA, Ishchenko AV, Kim C-Y, Topalov G, Chapman R, Christianson DW, Whitesides GM, Shakhnovich EI. Combinatorial computational method gives new picomolar ligands for a known enzyme. Proc Natl Acad Sci USA 2002, 99:1270-1273.
-
(2002)
Proc Natl Acad Sci USA
, vol.99
, pp. 1270-1273
-
-
Grzybowski, B.A.1
Ishchenko, A.V.2
Kim, C.-Y.3
Topalov, G.4
Chapman, R.5
Christianson, D.W.6
Whitesides, G.M.7
Shakhnovich, E.I.8
-
86
-
-
0031088353
-
Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design
-
Todorov NP, Dean PM. Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design. J Comput Aided Mol Des 1997, 11:175-192.
-
(1997)
J Comput Aided Mol Des
, vol.11
, pp. 175-192
-
-
Todorov, N.P.1
Dean, P.M.2
-
87
-
-
0032111471
-
A branch-and-bound method for optimal atom-type assignment in de novo ligand design
-
Todorov NP, Dean PM. A branch-and-bound method for optimal atom-type assignment in de novo ligand design. J Comput Aided Mol Des 1998, 12:335-335.
-
(1998)
J Comput Aided Mol Des
, vol.12
, pp. 335-335
-
-
Todorov, N.P.1
Dean, P.M.2
-
88
-
-
34250167837
-
SkelGen: a general tool for structure-based de novo ligand design
-
Dean PM, Firth-Clark S, Harris W, Kirton SB, Todorov NP. SkelGen: a general tool for structure-based de novo ligand design. Expert Opin. Drug Discov 2006, 1:179-189.
-
(2006)
Expert Opin. Drug Discov
, vol.1
, pp. 179-189
-
-
Dean, P.M.1
Firth-Clark, S.2
Harris, W.3
Kirton, S.B.4
Todorov, N.P.5
-
89
-
-
0032840569
-
DREAM++: flexible docking program for virtual combinatorial libraries
-
Makino S, Ewing TJA, Kuntz ID. DREAM++: flexible docking program for virtual combinatorial libraries. J Comput Aided Mol Des 1999, 13:513-532.
-
(1999)
J Comput Aided Mol Des
, vol.13
, pp. 513-532
-
-
Makino, S.1
Ewing, T.J.A.2
Kuntz, I.D.3
-
90
-
-
0032675130
-
Automatic molecular design using evolutionary techniques
-
Globus A, Lawton J, Wipke T. Automatic molecular design using evolutionary techniques. Nanotechnology 1999, 10:290.
-
(1999)
Nanotechnology
, vol.10
, pp. 290
-
-
Globus, A.1
Lawton, J.2
Wipke, T.3
-
91
-
-
0000217414
-
LigBuilder: a multipurpose program for structure-based drug design
-
Wang R, Gao Y, Lai L. LigBuilder: a multipurpose program for structure-based drug design. J Mol Model 2000, 6:498-516.
-
(2000)
J Mol Model
, vol.6
, pp. 498-516
-
-
Wang, R.1
Gao, Y.2
Lai, L.3
-
92
-
-
0034085674
-
A genetic algorithm for the automated generation of small organic molecules: drug design using an evolutionary algorithm
-
Douguet D, Thoreau E, Grassy G. A genetic algorithm for the automated generation of small organic molecules: drug design using an evolutionary algorithm. J Comput Aided Mol Des 2000, 14:449-466.
-
(2000)
J Comput Aided Mol Des
, vol.14
, pp. 449-466
-
-
Douguet, D.1
Thoreau, E.2
Grassy, G.3
-
93
-
-
0003913260
-
Molecular evolution: automated manipulation of hierarchical chemical topology and its application to average molecular structures
-
Nachbar RB. Molecular evolution: automated manipulation of hierarchical chemical topology and its application to average molecular structures. Genet Program Evolvable Mach 2000, 1, 57-94.
-
(2000)
Genet Program Evolvable Mach
, vol.1
, pp. 57-94
-
-
Nachbar, R.B.1
-
94
-
-
0034130399
-
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
-
Schneider G, Lee M-L, Stahl M, Schneider P. De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. J Comput Aided Mol Des 2000, 14:487-494.
-
(2000)
J Comput Aided Mol Des
, vol.14
, pp. 487-494
-
-
Schneider, G.1
Lee, M.-L.2
Stahl, M.3
Schneider, P.4
-
95
-
-
0034680641
-
Virtual screening for bioactive molecules by evolutionary de novo design
-
Schneider G, Clément-Chomienne O, Hilfiger L, Schneider P, Kirsch S, Böhm H-J, Neidhart W. Virtual screening for bioactive molecules by evolutionary de novo design. Angew Chem Int Ed Engl 2000, 39:4130-4133.
-
(2000)
Angew Chem Int Ed Engl
, vol.39
, pp. 4130-4133
-
-
Schneider, G.1
Clément-Chomienne, O.2
Hilfiger, L.3
Schneider, P.4
Kirsch, S.5
Böhm, H.-J.6
Neidhart, W.7
-
96
-
-
0035003876
-
Design of new selective inhibitors of cyclooxygenase-2 by dynamic assembly of molecular building blocks
-
Zhu J, Yu H, Fan H, Liu H, Shi Y. Design of new selective inhibitors of cyclooxygenase-2 by dynamic assembly of molecular building blocks. J Comput Aided Mol Des 2001, 15:447-463.
-
(2001)
J Comput Aided Mol Des
, vol.15
, pp. 447-463
-
-
Zhu, J.1
Yu, H.2
Fan, H.3
Liu, H.4
Shi, Y.5
-
97
-
-
0035731507
-
Structure-based ligand design for flexible proteins: application of new F-DycoBlock
-
Zhu J, Fan H, Liu H, Shi Y. Structure-based ligand design for flexible proteins: application of new F-DycoBlock. J Comput Aided Mol Des 2001, 15:979-996.
-
(2001)
J Comput Aided Mol Des
, vol.15
, pp. 979-996
-
-
Zhu, J.1
Fan, H.2
Liu, H.3
Shi, Y.4
-
98
-
-
0037777697
-
SYNOPSIS: SYNthesize and OPtimize System in Silico
-
Vinkers HM, de Jonge MR, Daeyaert FFD, Heeres J, Koymans LMH, van Lenthe JH, Lewi PJ, Timmerman H, Van Aken K, Janssen PAJ. SYNOPSIS: SYNthesize and OPtimize System in Silico. J Med Chem 2003, 46:2765-2773.
-
(2003)
J Med Chem
, vol.46
, pp. 2765-2773
-
-
Vinkers, H.M.1
de Jonge, M.R.2
Daeyaert, F.F.D.3
Heeres, J.4
Koymans, L.M.H.5
van Lenthe, J.H.6
Lewi, P.J.7
Timmerman, H.8
Van Aken, K.9
Janssen, P.A.J.10
-
99
-
-
1542608322
-
Development and testing of a de novo drug-design algorithm
-
Pellegrini E, Field M. Development and testing of a de novo drug-design algorithm. J Comput Aided Mol Des 2003, 17:621-641.
-
(2003)
J Comput Aided Mol Des
, vol.17
, pp. 621-641
-
-
Pellegrini, E.1
Field, M.2
-
100
-
-
2942700379
-
A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules
-
Brown N, McKay B, Gilardoni F, Gasteiger J. A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules. J Chem Inf Comput Sci 2004, 44:1079-1087.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 1079-1087
-
-
Brown, N.1
McKay, B.2
Gilardoni, F.3
Gasteiger, J.4
-
101
-
-
20344378493
-
A very large diversity space of synthetically accessible compounds for use with drug design programs
-
Nikitin S, Zaitseva N, Demina O, Solovieva V, Mazin E, Mikhalev S, Smolov M, Rubinov A, Vlasov P, Lepikhin D, Khachko D, Fokin V, Queen C, Zosimov V. A very large diversity space of synthetically accessible compounds for use with drug design programs. J Comput Aided Mol Des 2005, 19:47-63.
-
(2005)
J Comput Aided Mol Des
, vol.19
, pp. 47-63
-
-
Nikitin, S.1
Zaitseva, N.2
Demina, O.3
Solovieva, V.4
Mazin, E.5
Mikhalev, S.6
Smolov, M.7
Rubinov, A.8
Vlasov, P.9
Lepikhin, D.10
Khachko, D.11
Fokin, V.12
Queen, C.13
Zosimov, V.14
-
102
-
-
17144419244
-
LEA3D: a computer-aided ligand design for structure-based drug design
-
Douguet D, Munier-Lehmann H, Labesse G, Pochet S. LEA3D: a computer-aided ligand design for structure-based drug design. J Med Chem 2005, 48:2457-2468.
-
(2005)
J Med Chem
, vol.48
, pp. 2457-2468
-
-
Douguet, D.1
Munier-Lehmann, H.2
Labesse, G.3
Pochet, S.4
-
103
-
-
17844391276
-
Maximizing discovery efficiency with a computationally driven fragment approach
-
Moore WJ. Maximizing discovery efficiency with a computationally driven fragment approach. Curr Opin Drug Discov Devel 2005, 8:355-364.
-
(2005)
Curr Opin Drug Discov Devel
, vol.8
, pp. 355-364
-
-
Moore, W.J.1
-
104
-
-
33748652464
-
FlexNovo: structure-based searching in large fragment spaces
-
Degen J, Rarey M. FlexNovo: structure-based searching in large fragment spaces. Chem Med Chem 2006, 1:854-868.
-
(2006)
Chem Med Chem
, vol.1
, pp. 854-868
-
-
Degen, J.1
Rarey, M.2
-
105
-
-
33645405075
-
Rational design of macrolides by virtual screening of combinatorial libraries generated through in silico manipulation of polyketide synthases
-
Zotchev SB, Stepanchikova AV, Sergeyko AP, Sobolev BN, Filimonov DA, Poroikov VV. Rational design of macrolides by virtual screening of combinatorial libraries generated through in silico manipulation of polyketide synthases. J Med Chem 2006, 49:2077-2087.
-
(2006)
J Med Chem
, vol.49
, pp. 2077-2087
-
-
Zotchev, S.B.1
Stepanchikova, A.V.2
Sergeyko, A.P.3
Sobolev, B.N.4
Filimonov, D.A.5
Poroikov, V.V.6
-
106
-
-
33646265008
-
The molecule evoluator. An interactive evolutionary algorithm for the design of drug-like molecules
-
Lameijer EW, Kok JN, Back T, Ijzerman AP. The molecule evoluator. An interactive evolutionary algorithm for the design of drug-like molecules. J Chem Inf Model 2006, 46:545-552.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 545-552
-
-
Lameijer, E.W.1
Kok, J.N.2
Back, T.3
Ijzerman, A.P.4
-
107
-
-
34247250737
-
Chemical fragment spaces for de novo design
-
Mauser H, Stahl M. Chemical fragment spaces for de novo design. J Chem Inf Model 2007, 47:318-324.
-
(2007)
J Chem Inf Model
, vol.47
, pp. 318-324
-
-
Mauser, H.1
Stahl, M.2
-
108
-
-
33646265985
-
Flux (1): a virtual synthesis scheme for fragment-based de novo design
-
Fechner U, Schneider G. Flux (1): a virtual synthesis scheme for fragment-based de novo design. J Chem Inf Model 2005, 46:699-707.
-
(2005)
J Chem Inf Model
, vol.46
, pp. 699-707
-
-
Fechner, U.1
Schneider, G.2
-
109
-
-
34247191329
-
Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design
-
Fechner U, Schneider G. Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design. J Chem Inf Model 2007, 47:656-667.
-
(2007)
J Chem Inf Model
, vol.47
, pp. 656-667
-
-
Fechner, U.1
Schneider, G.2
-
111
-
-
42149174453
-
Fragment-based de novo ligand design by multiobjective evolutionary optimization
-
Dey F, Caflisch A. Fragment-based de novo ligand design by multiobjective evolutionary optimization. J Chem Inf Model 2008, 48:679-690.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 679-690
-
-
Dey, F.1
Caflisch, A.2
-
112
-
-
38049014405
-
The use of ligand-based de novo design for scaffold hopping and sidechain optimization: two case studies
-
Feher M, Gao Y, Baber JC, Shirley WA, Saunders J. The use of ligand-based de novo design for scaffold hopping and sidechain optimization: two case studies. Bioorg Med Chem 2008, 16:422-427.
-
(2008)
Bioorg Med Chem
, vol.16
, pp. 422-427
-
-
Feher, M.1
Gao, Y.2
Baber, J.C.3
Shirley, W.A.4
Saunders, J.5
-
113
-
-
45449111186
-
Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization
-
Hartenfeller M, Proschak E, Schüller A, Schneider G. Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization. Chem Biol Drug Des 2008, 72:16-26.
-
(2008)
Chem Biol Drug Des
, vol.72
, pp. 16-26
-
-
Hartenfeller, M.1
Proschak, E.2
Schüller, A.3
Schneider, G.4
-
114
-
-
65249116422
-
Computational fragment-based approach at PDB scale by protein local similarity
-
Moriaud F, Doppelt-Azeroual O, Martin L, Oguievetskaia K, Koch K, Vorotyntsev A, Adcock SA, Delfaud Fo. Computational fragment-based approach at PDB scale by protein local similarity. J Chem Inf Model 2009, 49:280-294.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 280-294
-
-
Moriaud, F.1
Doppelt-Azeroual, O.2
Martin, L.3
Oguievetskaia, K.4
Koch, K.5
Vorotyntsev, A.6
Adcock, S.A.7
Delfaud, F.8
-
116
-
-
66149089880
-
A novel in silico approach to drug discovery via computational intelligence
-
Hecht D, Fogel GB. A novel in silico approach to drug discovery via computational intelligence. J Chem Inf Model 2009, 49:1105-1121.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1105-1121
-
-
Hecht, D.1
Fogel, G.B.2
-
118
-
-
66249100884
-
Fragment shuffling: an automated workflow for three-dimensional fragment-based ligand design
-
Nisius B, Rester U. Fragment shuffling: an automated workflow for three-dimensional fragment-based ligand design. J Chem Inf Model 2009, 49:1211-1222.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1211-1222
-
-
Nisius, B.1
Rester, U.2
-
119
-
-
58549112609
-
From molecular shape to potent bioactive agents II: fragment-based de novo design
-
Proschak E, Sander K, Zettl H, Tanrikulu Y, Rau O, Schneider P, Schubert-Zsilavecz M, Stark H, Schneider G. From molecular shape to potent bioactive agents II: fragment-based de novo design. Chem Med Chem 2009, 4:45-48.
-
(2009)
Chem Med Chem
, vol.4
, pp. 45-48
-
-
Proschak, E.1
Sander, K.2
Zettl, H.3
Tanrikulu, Y.4
Rau, O.5
Schneider, P.6
Schubert-Zsilavecz, M.7
Stark, H.8
Schneider, G.9
-
120
-
-
68149124133
-
FOG: Fragment optimized growth algorithm for the de novo generation of molecules occupying drug-like chemical space
-
Kutchukian PS, Lou D, Shakhnovich EI. FOG: Fragment optimized growth algorithm for the de novo generation of molecules occupying drug-like chemical space. J Chem Inf Model 2009, 49:1630-1642.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1630-1642
-
-
Kutchukian, P.S.1
Lou, D.2
Shakhnovich, E.I.3
-
121
-
-
75749102187
-
LoFT: similarity-driven multiobjective focused library design
-
Fischer JR, Lessel U, Rarey M. LoFT: similarity-driven multiobjective focused library design. J Chem Inf Model 2009, 50:1-21.
-
(2009)
J Chem Inf Model
, vol.50
, pp. 1-21
-
-
Fischer, J.R.1
Lessel, U.2
Rarey, M.3
-
122
-
-
77954282775
-
e-LEA3D: a computational-aided drug design Web server
-
Douguet D. e-LEA3D: a computational-aided drug design Web server. Nucleic Acids Res. 2010, 38:W615-W621.
-
(2010)
Nucleic Acids Res.
, vol.38
-
-
Douguet, D.1
-
123
-
-
78049416427
-
NovoFLAP: a ligand-based de novo design approach for the generation of medicinally relevant ideas
-
Damewood JR, Lerman CL, Masek BB. NovoFLAP: a ligand-based de novo design approach for the generation of medicinally relevant ideas. J Chem Inf Model 2010, 50:1296-1303.
-
(2010)
J Chem Inf Model
, vol.50
, pp. 1296-1303
-
-
Damewood, J.R.1
Lerman, C.L.2
Masek, B.B.3
-
124
-
-
77952097547
-
PhDD: a new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility
-
Huang Q, Li L-L, Yang S-Y. PhDD: a new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility. J Mol Graph Model 2010, 28:775-787.
-
(2010)
J Mol Graph Model
, vol.28
, pp. 775-787
-
-
Huang, Q.1
Li, L.-L.2
Yang, S.-Y.3
-
125
-
-
80054946890
-
CrystalDock: a novel approach to fragment-based drug design
-
Durrant JD, Friedman AJ, McCammon JA. CrystalDock: a novel approach to fragment-based drug design. J Chem Inf Model 2011, 51:2573-2580.
-
(2011)
J Chem Inf Model
, vol.51
, pp. 2573-2580
-
-
Durrant, J.D.1
Friedman, A.J.2
McCammon, J.A.3
-
126
-
-
79960250991
-
LigBuilder 2: a practical de novo drug design approach
-
Yuan Y, Pei J, Lai L. LigBuilder 2: a practical de novo drug design approach. J Chem Inf Model 2011, 51:1083-1091.
-
(2011)
J Chem Inf Model
, vol.51
, pp. 1083-1091
-
-
Yuan, Y.1
Pei, J.2
Lai, L.3
-
127
-
-
84905575615
-
A computational fragment approach by mining the Protein Data Bank: library design and bioisosterism
-
American Chemical Society
-
Moriaud F, Adcock SA, Vorotyntsev A, Doppelt-Azeroual O, Richard SB, Delfaud F. A computational fragment approach by mining the Protein Data Bank: library design and bioisosterism. In: Library Design, Search Methods, and Applications of Fragment-Based Drug Design. Vol. 1076. American Chemical Society; 2011, 71-88.
-
(2011)
Library Design, Search Methods, and Applications of Fragment-Based Drug Design
, vol.1076
, pp. 71-88
-
-
Moriaud, F.1
Adcock, S.A.2
Vorotyntsev, A.3
Doppelt-Azeroual, O.4
Richard, S.B.5
Delfaud, F.6
-
129
-
-
26844437323
-
A de novo designed inhibitor of D-Ala-D-Ala ligase from E. coli
-
Besong GE, Bostock JM, Stubbings W, Chopra I, Roper DI, Lloyd AJ, Fishwick CW, Johnson AP. A de novo designed inhibitor of D-Ala-D-Ala ligase from E. coli. Angew Chem Int Ed Engl 2005, 44:6403-6406.
-
(2005)
Angew Chem Int Ed Engl
, vol.44
, pp. 6403-6406
-
-
Besong, G.E.1
Bostock, J.M.2
Stubbings, W.3
Chopra, I.4
Roper, D.I.5
Lloyd, A.J.6
Fishwick, C.W.7
Johnson, A.P.8
-
130
-
-
0002603293
-
Practical graph isomorphism
-
McKay BD. Practical graph isomorphism. Congressus Numerantium 1981, 30:45-87.
-
(1981)
Congressus Numerantium
, vol.30
, pp. 45-87
-
-
McKay, B.D.1
-
131
-
-
0023965741
-
Smiles, a chemical language and information-system.1. Introduction to methodology and encoding rules
-
Weininger D. Smiles, a chemical language and information-system.1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 1988, 28:31-36.
-
(1988)
J Chem Inf Comput Sci
, vol.28
, pp. 31-36
-
-
Weininger, D.1
-
132
-
-
0000490166
-
From atoms and bonds to three-dimensional atomic coordinates-automatic model builders
-
Sadowski J, Gasteiger J. From atoms and bonds to three-dimensional atomic coordinates-automatic model builders. Chem Rev 1993, 93:2567-2581.
-
(1993)
Chem Rev
, vol.93
, pp. 2567-2581
-
-
Sadowski, J.1
Gasteiger, J.2
-
133
-
-
16244388286
-
Virtual exploration of the small-molecule chemical universe below 160 daltons
-
Fink T, Bruggesser H, Reymond JL. Virtual exploration of the small-molecule chemical universe below 160 daltons. Angew Chem Int Ed Engl 2005, 44:1504-1508.
-
(2005)
Angew Chem Int Ed Engl
, vol.44
, pp. 1504-1508
-
-
Fink, T.1
Bruggesser, H.2
Reymond, J.L.3
-
134
-
-
34247194965
-
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
-
Fink T, Reymond JL. Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery. J Chem Inf Model 2007, 47:342-353.
-
(2007)
J Chem Inf Model
, vol.47
, pp. 342-353
-
-
Fink, T.1
Reymond, J.L.2
-
135
-
-
67649619336
-
970 Million druglike small molecules for virtual screening in the chemical universe database GDB-13
-
Blum LC, Reymond JL. 970 Million druglike small molecules for virtual screening in the chemical universe database GDB-13. J Am Chem Soc 2009, 131:8732-8733.
-
(2009)
J Am Chem Soc
, vol.131
, pp. 8732-8733
-
-
Blum, L.C.1
Reymond, J.L.2
-
136
-
-
0033576601
-
The design of leadlike combinatorial libraries
-
Teague SJ, Davis AM, Leeson PD, Oprea T. The design of leadlike combinatorial libraries. Angew Chem Int Ed Engl 1999, 38:3743-3748.
-
(1999)
Angew Chem Int Ed Engl
, vol.38
, pp. 3743-3748
-
-
Teague, S.J.1
Davis, A.M.2
Leeson, P.D.3
Oprea, T.4
-
137
-
-
0141726877
-
A rule of three for fragment-based lead discovery
-
Congreve M, Carr R, Murray C, Jhoti H. A rule of three for fragment-based lead discovery? Drug Discov Today 2003, 8:876-877.
-
(2003)
Drug Discov Today
, vol.8
, pp. 876-877
-
-
Congreve, M.1
Carr, R.2
Murray, C.3
Jhoti, H.4
-
138
-
-
54849416977
-
Discovery of NMDA glycine site inhibitors from the chemical universe database GDB
-
Nguyen KT, Syed S, Urwyler S, Bertrand S, Bertrand D, Reymond JL. Discovery of NMDA glycine site inhibitors from the chemical universe database GDB. Chem Med Chem 2008, 3:1520-1524.
-
(2008)
Chem Med Chem
, vol.3
, pp. 1520-1524
-
-
Nguyen, K.T.1
Syed, S.2
Urwyler, S.3
Bertrand, S.4
Bertrand, D.5
Reymond, J.L.6
-
139
-
-
67649654027
-
3-(aminomethyl)-piperazine-2,5-dione as a novel NMDA glycine site inhibitor from the chemical universe database GDB
-
Nguyen KT, Luethi E, Syed S, Urwyler S, Bertrand S, Bertrand D, Reymond JL. 3-(aminomethyl)-piperazine-2, 5-dione as a novel NMDA glycine site inhibitor from the chemical universe database GDB. Bioorg Med Chem Lett 2009, 19:3832-3835.
-
(2009)
Bioorg Med Chem Lett
, vol.19
, pp. 3832-3835
-
-
Nguyen, K.T.1
Luethi, E.2
Syed, S.3
Urwyler, S.4
Bertrand, S.5
Bertrand, D.6
Reymond, J.L.7
-
140
-
-
77957931840
-
Exploring a7-nicotinic receptor ligand diversity by scaffold enumeration from the chemical universe database GDB
-
Garcia-Delgado N, Bertrand S, Nguyen KT, van Deursen R, Bertrand D, Reymond J-L. Exploring a7-nicotinic receptor ligand diversity by scaffold enumeration from the chemical universe database GDB. ACS Med Chem Lett 2010, 1:422-426.
-
(2010)
ACS Med Chem Lett
, vol.1
, pp. 422-426
-
-
Garcia-Delgado, N.1
Bertrand, S.2
Nguyen, K.T.3
van Deursen, R.4
Bertrand, D.5
Reymond, J.-L.6
-
141
-
-
80255135633
-
What we have learned from crystal structures of proteins to receptor function
-
Reymond JL, van Deursen R, Bertrand D. What we have learned from crystal structures of proteins to receptor function. Biochem. Pharmacol. 2011, 82:1521-1527.
-
(2011)
Biochem. Pharmacol.
, vol.82
, pp. 1521-1527
-
-
Reymond, J.L.1
van Deursen, R.2
Bertrand, D.3
-
142
-
-
77957956614
-
Identification of selective norbornane-type aspartate analogue inhibitors of the glutamate transporter 1 (GLT-1) from the chemical universe generated database (GDB)
-
Luethi E, Nguyen KT, Burzle M, Blum LC, Suzuki Y, Hediger M, Reymond JL. Identification of selective norbornane-type aspartate analogue inhibitors of the glutamate transporter 1 (GLT-1) from the chemical universe generated database (GDB). J Med Chem 2010, 53:7236-7250.
-
(2010)
J Med Chem
, vol.53
, pp. 7236-7250
-
-
Luethi, E.1
Nguyen, K.T.2
Burzle, M.3
Blum, L.C.4
Suzuki, Y.5
Hediger, M.6
Reymond, J.L.7
-
143
-
-
49449097923
-
Scaffold topologies. 1. Exhaustive enumeration up to eight rings
-
Pollock SN, Coutsias EA, Wester MJ, Oprea TI. Scaffold topologies. 1. Exhaustive enumeration up to eight rings. J Chem Inf Model 2008, 48, 1304-1310.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 1304-1310
-
-
Pollock, S.N.1
Coutsias, E.A.2
Wester, M.J.3
Oprea, T.I.4
-
144
-
-
49449101592
-
Scaffold topologies. 2. Analysis of chemical databases
-
Wester MJ, Pollock SN, Coutsias EA, Allu TK, Muresan S, Oprea TI. Scaffold topologies. 2. Analysis of chemical databases. J Chem Inf Model 2008, 48:1311-1324.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 1311-1324
-
-
Wester, M.J.1
Pollock, S.N.2
Coutsias, E.A.3
Allu, T.K.4
Muresan, S.5
Oprea, T.I.6
-
146
-
-
77649220192
-
Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation
-
Geppert H, Vogt M, Bajorath J. Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation. J Chem Inf Model 2010, 50:205-216.
-
(2010)
J Chem Inf Model
, vol.50
, pp. 205-216
-
-
Geppert, H.1
Vogt, M.2
Bajorath, J.3
-
147
-
-
77952552641
-
Cheminformatics approaches to analyze diversity in compound screening libraries
-
Akella LB, DeCaprio D. Cheminformatics approaches to analyze diversity in compound screening libraries. Curr Opin Chem Biol 2010, 14:325-330.
-
(2010)
Curr Opin Chem Biol
, vol.14
, pp. 325-330
-
-
Akella, L.B.1
DeCaprio, D.2
-
148
-
-
0024715264
-
Molecular-identification number for substructure searches
-
Burden FR. Molecular-identification number for substructure searches. J Chem Inf Comput Sci 1989, 29:225-227.
-
(1989)
J Chem Inf Comput Sci
, vol.29
, pp. 225-227
-
-
Burden, F.R.1
-
149
-
-
15744363581
-
Metric validation and the receptor-relevant subspace concept
-
Pearlman RS, Smith KM. Metric validation and the receptor-relevant subspace concept. J Chem Inf Comput Sci 1999, 39:28-35.
-
(1999)
J Chem Inf Comput Sci
, vol.39
, pp. 28-35
-
-
Pearlman, R.S.1
Smith, K.M.2
-
150
-
-
0042202919
-
Chemography: the art of navigating in chemical space
-
Oprea TI, Gottfries J. Chemography: the art of navigating in chemical space. J. Comb. Chem. 2001, 3:157-166.
-
(2001)
J. Comb. Chem.
, vol.3
, pp. 157-166
-
-
Oprea, T.I.1
Gottfries, J.2
-
151
-
-
64549160613
-
Novel chemical space exploration via natural products
-
Rosen J, Gottfries J, Muresan S, Backlund A, Oprea TI. Novel chemical space exploration via natural products. J Med Chem 2009, 52:1953-1962.
-
(2009)
J Med Chem
, vol.52
, pp. 1953-1962
-
-
Rosen, J.1
Gottfries, J.2
Muresan, S.3
Backlund, A.4
Oprea, T.I.5
-
152
-
-
33751246188
-
Similarity-based virtual screening using 2D fingerprints
-
Willett P. Similarity-based virtual screening using 2D fingerprints. Drug Discov Today 2006, 11:1046-1053.
-
(2006)
Drug Discov Today
, vol.11
, pp. 1046-1053
-
-
Willett, P.1
-
153
-
-
66249099177
-
Comparison of nonbinary similarity coefficients for similarity searching, clustering and compound selection
-
Khalifa AA, Haranczyk M, Holliday J. Comparison of nonbinary similarity coefficients for similarity searching, clustering and compound selection. J Chem Inf Model 2009, 49:1193-1201.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1193-1201
-
-
Khalifa, A.A.1
Haranczyk, M.2
Holliday, J.3
-
154
-
-
73449097831
-
Classification of organic molecules by molecular quantum numbers
-
Nguyen KT, Blum LC, van Deursen R, Reymond J-L. Classification of organic molecules by molecular quantum numbers. Chem Med Chem 2009, 4, 1803-1805.
-
(2009)
Chem Med Chem
, vol.4
, pp. 1803-1805
-
-
Nguyen, K.T.1
Blum, L.C.2
van Deursen, R.3
Reymond, J.-L.4
-
155
-
-
70349928899
-
Icon of chemistry: the periodic system of chemical elements in the new century
-
Wang SG, Schwarz WH. Icon of chemistry: the periodic system of chemical elements in the new century. Angew Chem Int Ed Engl 2009, 48:3404-3415.
-
(2009)
Angew Chem Int Ed Engl
, vol.48
, pp. 3404-3415
-
-
Wang, S.G.1
Schwarz, W.H.2
-
157
-
-
80955180072
-
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem
-
van Deursen R, Blum LC, Reymond JL. Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem. J Comput Aided Mol Des 2011, 25:649-662.
-
(2011)
J Comput Aided Mol Des
, vol.25
, pp. 649-662
-
-
van Deursen, R.1
Blum, L.C.2
Reymond, J.L.3
-
158
-
-
80955180074
-
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening
-
Blum LC, van Deursen R, Reymond JL. Visualisation and subsets of the chemical universe database GDB-13 for virtual screening. J Comput Aided Mol Des 2011, 25:637-647.
-
(2011)
J Comput Aided Mol Des
, vol.25
, pp. 637-647
-
-
Blum, L.C.1
van Deursen, R.2
Reymond, J.L.3
-
159
-
-
82455186157
-
Exploring the chemical space of known and unknown organic small molecules at www.gdb.unibe.ch
-
Reymond JL, Blum LC, Van Deursen R. Exploring the chemical space of known and unknown organic small molecules at www.gdb.unibe.ch. Chimia 2011, 65:863-867.
-
(2011)
Chimia
, vol.65
, pp. 863-867
-
-
Reymond, J.L.1
Blum, L.C.2
Van Deursen, R.3
-
160
-
-
33750991346
-
Benchmarking sets for molecular docking
-
Huang N, Shoichet BK, Irwin JJ. Benchmarking sets for molecular docking. J Med Chem 2006, 49:6789-6801.
-
(2006)
J Med Chem
, vol.49
, pp. 6789-6801
-
-
Huang, N.1
Shoichet, B.K.2
Irwin, J.J.3
-
161
-
-
84555220598
-
Discovery of alpha7-nicotinic receptor ligands by virtual screening of the chemical universe database GDB-13
-
Blum LC, van Deursen R, Bertrand S, Mayer M, Burgi JJ, Bertrand D, Reymond JL. Discovery of alpha7-nicotinic receptor ligands by virtual screening of the chemical universe database GDB-13. J Chem Inf Model 2011, 51:3105-3113.
-
(2011)
J Chem Inf Model
, vol.51
, pp. 3105-3113
-
-
Blum, L.C.1
van Deursen, R.2
Bertrand, S.3
Mayer, M.4
Burgi, J.J.5
Bertrand, D.6
Reymond, J.L.7
-
162
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
Bemis GW, Murcko MA. The properties of known drugs. 1. Molecular frameworks. J Med Chem 1996, 39:2887-2893.
-
(1996)
J Med Chem
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
163
-
-
28444498830
-
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
-
Koch MA, Schuffenhauer A, Scheck M, Wetzel S, Casaulta M, Odermatt A, Ertl P, Waldmann H. Charting biologically relevant chemical space: A structural classification of natural products (SCONP). Proc Natl Acad Sci USA 2005, 102:17272-17277.
-
(2005)
Proc Natl Acad Sci USA
, vol.102
, pp. 17272-17277
-
-
Koch, M.A.1
Schuffenhauer, A.2
Scheck, M.3
Wetzel, S.4
Casaulta, M.5
Odermatt, A.6
Ertl, P.7
Waldmann, H.8
-
164
-
-
33846871027
-
The scaffold tree-visualization of the scaffold universe by hierarchical scaffold classification
-
Schuffenhauer A, Ertl P, Roggo S, Wetzel S, Koch MA, Waldmann H. The scaffold tree-visualization of the scaffold universe by hierarchical scaffold classification. J Chem Inf Model 2006, 47:47-58.
-
(2006)
J Chem Inf Model
, vol.47
, pp. 47-58
-
-
Schuffenhauer, A.1
Ertl, P.2
Roggo, S.3
Wetzel, S.4
Koch, M.A.5
Waldmann, H.6
-
165
-
-
68049094985
-
Bioactivity-guided mapping and navigation of chemical space
-
Renner S, van Otterlo WAL, Dominguez Seoane M, Mocklinghoff S, Hofmann B, Wetzel S, Schuffenhauer A, Ertl P, Oprea TI, Steinhilber D, Brunsveld L, Rauh D, Waldmann H. Bioactivity-guided mapping and navigation of chemical space. Nat Chem Biol 2009, 5:585-592.
-
(2009)
Nat Chem Biol
, vol.5
, pp. 585-592
-
-
Renner, S.1
van Otterlo, W.A.L.2
Dominguez Seoane, M.3
Mocklinghoff, S.4
Hofmann, B.5
Wetzel, S.6
Schuffenhauer, A.7
Ertl, P.8
Oprea, T.I.9
Steinhilber, D.10
Brunsveld, L.11
Rauh, D.12
Waldmann, H.13
-
166
-
-
68049098031
-
Interactive exploration of chemical space with Scaffold Hunter
-
Wetzel S, Klein K, Renner S, Rauh D, Oprea TI, Mutzel P, Waldmann H. Interactive exploration of chemical space with Scaffold Hunter. Nat Chem Biol 2009, 5:581-583.
-
(2009)
Nat Chem Biol
, vol.5
, pp. 581-583
-
-
Wetzel, S.1
Klein, K.2
Renner, S.3
Rauh, D.4
Oprea, T.I.5
Mutzel, P.6
Waldmann, H.7
-
167
-
-
80054899347
-
Development of a method to consistently quantify the structural distance between scaffolds and to assess scaffold hopping potential
-
Li R, Stumpfe D, Vogt M, Geppert H, Bajorath J. Development of a method to consistently quantify the structural distance between scaffolds and to assess scaffold hopping potential. J Chem Inf Model 2011, 51:2507-2514.
-
(2011)
J Chem Inf Model
, vol.51
, pp. 2507-2514
-
-
Li, R.1
Stumpfe, D.2
Vogt, M.3
Geppert, H.4
Bajorath, J.5
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