-
2
-
-
77949345618
-
Computational approaches for fragment-based and de novo design
-
Loving K, Alberts I, Sherman W. Computational approaches for fragment-based and de novo design. Curr Top Med Chem 2010, 10:14-32.
-
(2010)
Curr Top Med Chem
, vol.10
, pp. 14-32
-
-
Loving, K.1
Alberts, I.2
Sherman, W.3
-
3
-
-
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
-
4
-
-
33746058237
-
Streamlining lead discovery by aligning in silico and high-throughput screening
-
Davies JW, Glick M, Jenkins JL. Streamlining lead discovery by aligning in silico and high-throughput screening. Curr Opin Chem Biol 2006, 10:343-351.
-
(2006)
Curr Opin Chem Biol
, vol.10
, pp. 343-351
-
-
Davies, J.W.1
Glick, M.2
Jenkins, J.L.3
-
5
-
-
35348821202
-
Virtual screening strategies in drug discovery
-
McInnes C. Virtual screening strategies in drug discovery. Curr Opin Chem Biol 2007, 11:494-502.
-
(2007)
Curr Opin Chem Biol
, vol.11
, pp. 494-502
-
-
McInnes, C.1
-
7
-
-
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
-
8
-
-
84956721213
-
High-throughput screening and virtual screening: entry points to drug discovery
-
Schneider G, Böhm HJ, eds. New York/Weinheim: Wiley-VCH
-
Eglen RM, Schneider G, Böhm HJ. High-throughput screening and virtual screening: entry points to drug discovery. In: Schneider G, Böhm HJ, eds. Virtual Screening for Bioactive Molecules. New York/Weinheim: Wiley-VCH; 2000, 1-14.
-
(2000)
Virtual Screening for Bioactive Molecules
, pp. 1-14
-
-
Eglen, R.M.1
Schneider, G.2
Böhm, H.J.3
-
9
-
-
84885972823
-
De novo design
-
Rankovic Z, Morphy R, eds. New York: John Wiley & Sons
-
Schneider G, Hartenfeller M, Proschak E. De novo design. In: Rankovic Z, Morphy R, eds. Lead Generation Approaches in Drug Discovery. New York: John Wiley & Sons; 2010, 165-185.
-
(2010)
Lead Generation Approaches in Drug Discovery
, pp. 165-185
-
-
Schneider, G.1
Hartenfeller, M.2
Proschak, E.3
-
10
-
-
23844449940
-
Computer-based de novo design of druglike molecues
-
Schneider G, Fechner U. Computer-based de novo design of druglike molecues. Nat Rev Drug Discov 2005, 4:649-663.
-
(2005)
Nat Rev Drug Discov
, vol.4
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
11
-
-
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 Lond B 1989, 236:101-113.
-
(1989)
Proc R Soc Lond B
, vol.236
, pp. 101-113
-
-
Danziger, D.J.1
Dean, P.M.2
-
12
-
-
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 Lond B 1989, 236:125-140.
-
(1989)
Proc R Soc Lond B
, vol.236
, pp. 125-140
-
-
Lewis, R.A.1
Dean, P.M.2
-
13
-
-
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 Lond B 1989, 236:141-162.
-
(1989)
Proc R Soc Lond B
, vol.236
, pp. 141-162
-
-
Lewis, R.A.1
Dean, P.M.2
-
14
-
-
0011803040
-
Automated structure design in 3D
-
Gillett VA, 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
-
-
Gillett, V.A.1
Johnson, A.P.2
Mata, P.3
Sike, S.4
-
15
-
-
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
-
16
-
-
0026813925
-
The computer program LUDI: a new simple method for the de-novo design of enzyme inhibitors
-
Böhm HJ. The computer program LUDI: a new simple 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
-
17
-
-
0027027467
-
LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads
-
Böhm HJ. 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
-
18
-
-
0027658106
-
A novel computational tool for automated structure-based drug design
-
Böhm HJ. A novel computational tool for automated structure-based drug design. J Mol Recognit 1993, 6:131-137.
-
(1993)
J Mol Recognit
, vol.6
, pp. 131-137
-
-
Böhm, H.J.1
-
19
-
-
0028454828
-
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
-
Böhm HJ. The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure. J Comput Aided Mol Des 1994, 8:243-256.
-
(1994)
J Comput Aided Mol Des
, vol.8
, pp. 243-256
-
-
Böhm, H.J.1
-
20
-
-
0027136267
-
The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypothesis
-
Tschinke V, Cohen NC. The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypothesis. J Med Chem 1993, 36:3863-3870.
-
(1993)
J Med Chem
, vol.36
, pp. 3863-3870
-
-
Tschinke, V.1
Cohen, N.C.2
-
21
-
-
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
-
22
-
-
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
-
23
-
-
0348242299
-
CONCEPTS: new dynamic algorithm for de novo design suggestion
-
Pearlman DA, Murcko MA. CONCEPTS: new dynamic algorithm for de novo design 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
-
24
-
-
0027586682
-
SPROUT: a program for structure generation
-
Gillet VJ, 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.J.1
Johnson, A.P.2
Mata, P.3
Sike, S.4
Williams, P.5
-
25
-
-
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 Comput Aided Mol Des 1994, 34:207-217.
-
(1994)
J Comput Aided Mol Des
, 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
-
26
-
-
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
-
27
-
-
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
-
28
-
-
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
-
29
-
-
0027219536
-
Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase
-
Caflish 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
-
-
Caflish, A.1
Miranker, A.2
Karplus, M.3
-
30
-
-
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
-
31
-
-
0029285723
-
A genetic algorithm for the automated generation of molecules
-
Glen RC, Payne AWR. A genetic algorithm for the automated generation of molecules. 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
-
32
-
-
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
-
33
-
-
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
-
34
-
-
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
-
35
-
-
0029320501
-
PRO LIGAND: an approach 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 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
-
36
-
-
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
-
37
-
-
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
-
38
-
-
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
-
39
-
-
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
-
40
-
-
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
-
41
-
-
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
-
42
-
-
0037022302
-
Combinatorial computational method gives new picomolar ligands for a known enzyme
-
Grzybowski BA, Ishchenko AV, Kim CY, 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
-
43
-
-
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
-
44
-
-
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, 12:335-350.
-
(1998)
J Comput Aided Mol Des
, vol.12
, pp. 335-350
-
-
Todorov, N.P.1
Dean, P.M.2
-
45
-
-
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
-
46
-
-
0031226772
-
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
-
Eldridge MD, Murray CW, Auton TR, Paolini GV, Mee RP. Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. J Comput Aided Mol Des 1997, 11:425-445.
-
(1997)
J Comput Aided Mol Des
, vol.11
, pp. 425-445
-
-
Eldridge, M.D.1
Murray, C.W.2
Auton, T.R.3
Paolini, G.V.4
Mee, R.P.5
-
47
-
-
3242688618
-
A validation study on the practical use of automated de novo design
-
Stahl M, Todorov NP, James T, Mauser H, Böhm HJ, Dean PM. A validation study on the practical use of automated de novo design. J Comput Aided Mol Des 2002, 16:459-478.
-
(2002)
J Comput Aided Mol Des
, vol.16
, pp. 459-478
-
-
Stahl, M.1
Todorov, N.P.2
James, T.3
Mauser, H.4
Böhm, H.J.5
Dean, P.M.6
-
48
-
-
0011137935
-
Molecular evolution: a hierarchical representation for chemical topology and its automated manipulation
-
Nachbar RB. Molecular evolution: a hierarchical representation for chemical topology and its automated manipulation. Proc 3rd Annu Gen Program Conf 1998, 246-253.
-
(1998)
Proc 3rd Annu Gen Program Conf
, pp. 246-253
-
-
Nachbar, R.B.1
-
49
-
-
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. Gen Program Evolvable Mach 2000, 1:57-94.
-
(2000)
Gen Program Evolvable Mach
, vol.1
, pp. 57-94
-
-
Nachbar, R.B.1
-
50
-
-
0032675130
-
Automatic Molecular design using evolutionary algorithms
-
Globus A, Lawton J, Wipke WT. Automatic Molecular design using evolutionary algorithms. Nanotechnology 1999, 10:290-299.
-
(1999)
Nanotechnology
, vol.10
, pp. 290-299
-
-
Globus, A.1
Lawton, J.2
Wipke, W.T.3
-
51
-
-
0032769150
-
Structure-based ligand design by dynamically assembling molecular building blocks at binding site
-
Liu H, Duan Z, Luo Q, Shi Y. Structure-based ligand design by dynamically assembling molecular building blocks at binding site. Proteins 1999, 36:462-470.
-
(1999)
Proteins
, vol.36
, pp. 462-470
-
-
Liu, H.1
Duan, Z.2
Luo, Q.3
Shi, Y.4
-
52
-
-
0000217414
-
LigBuilder: a multi-purpose program for structure-based drug design
-
Wang R, Gao Y, Lai L. LigBuilder: a multi-purpose 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
-
53
-
-
0034130399
-
de novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
-
Schneider G, Lee ML, 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
-
54
-
-
0034680641
-
Virtual screening for bioactive molecules by evolutionary de novo design
-
Schneider G, Clément-Chomienne O, Hilfiger L, Schneider P, Kirsch S, Böhm HJ, Neidhart W. Virtual screening for bioactive molecules by evolutionary de novo design. Angew Chem Int Ed 2000, 39:4130-4133.
-
(2000)
Angew Chem Int Ed
, 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
-
55
-
-
0035003876
-
Design of selective inhibitors of cyclooxygenase-2 dynamic assembly of molecular building blocks
-
Zhu J, Yu H, Fan H, Liu H, Shi Y. Design of selective inhibitors of cyclooxygenase-2 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
-
56
-
-
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
-
57
-
-
1542608322
-
Development and testing of a de novo drug-design algorithm
-
Pellegrini E, Field MJ. 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.J.2
-
58
-
-
0037777697
-
SYNOPSIS: SYNthesize and OPtimize System In Silico
-
Vinkers HM, de Jonge MR, Daeyaert FF, Heeres J, Koymans LM, van Lenthe JH, Lewi PJ, Timmerman H, van Aken K, Janssen PA. 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.3
Heeres, J.4
Koymans, L.M.5
van Lenthe, J.H.6
Lewi, P.J.7
Timmerman, H.8
van Aken, K.9
Janssen, P.A.10
-
59
-
-
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
-
60
-
-
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
-
61
-
-
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, et al. 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
-
63
-
-
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 2006, 46:699-707.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 699-707
-
-
Fechner, U.1
Schneider, G.2
-
64
-
-
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
-
65
-
-
33748652464
-
FlexNovo: structure-based searching in large fragment spaces
-
Degen J, Rarey M. FlexNovo: structure-based searching in large fragment spaces. ChemMedChem 2006, 1:854-868.
-
(2006)
ChemMedChem
, vol.1
, pp. 854-868
-
-
Degen, J.1
Rarey, M.2
-
66
-
-
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
-
67
-
-
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
-
68
-
-
45449111186
-
Concept of combinatorial de novo design of druglike molecules by particle swarm optimization
-
Hartenfeller M, Proschak E, Schüller A, Schneider G. Concept of combinatorial de novo design of druglike 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
-
69
-
-
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. ChemMedChem 2009, 4:45-48.
-
(2009)
ChemMedChem
, 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
-
70
-
-
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
-
71
-
-
38049014405
-
The use of ligand-based de novo design for scaffold hopping and sidechain optimization: two case studies
-
Feher M, Gao Y, Baber C, 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, C.3
Shirley, W.A.4
Saunders, J.5
-
72
-
-
58549110666
-
From molecular shape to potent bioactive agents. I. Bioisosteric replacement of molecular fragments
-
Proschak E, Zettl H, Tanrikulu Y, Weisel M, Kriegl JM, Rau O, Schubert-Zsilavecz M, Schneider G. From molecular shape to potent bioactive agents. I. Bioisosteric replacement of molecular fragments. ChemMedChem 2009, 4:41-44.
-
(2009)
ChemMedChem
, vol.4
, pp. 41-44
-
-
Proschak, E.1
Zettl, H.2
Tanrikulu, Y.3
Weisel, M.4
Kriegl, J.M.5
Rau, O.6
Schubert-Zsilavecz, M.7
Schneider, G.8
-
73
-
-
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
-
74
-
-
68149124133
-
FOG: Fragment Optimized Growth algorithm for the de novo generation of molecules occupying druglike chemical space
-
Kutchukian PS, Lou D, Shakhnovich EI. FOG: Fragment Optimized Growth algorithm for the de novo generation of molecules occupying druglike 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
-
75
-
-
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
-
76
-
-
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 F. 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
-
77
-
-
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
-
78
-
-
77952097547
-
PhDD: a new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility
-
Huang Q, Li LL, Yang SJ. 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.J.3
-
81
-
-
0037082324
-
Target validation of G-protein coupled receptors
-
Wise A, Gearing K, Rees S. Target validation of G-protein coupled receptors. Drug Discov Today 2002, 7:235-246.
-
(2002)
Drug Discov Today
, vol.7
, pp. 235-246
-
-
Wise, A.1
Gearing, K.2
Rees, S.3
-
82
-
-
36448995359
-
High-resolution crystal structure of an engineered human β2-adrenergic G protein-coupled receptor
-
Cherezov V, Rosenbaum DM, Hanson MA, Rasmussen SG, Thian FS, Kobilka TS, Choi H, Kuhn P, Weis WI, Kobilka BK, et al. High-resolution crystal structure of an engineered human β2-adrenergic G protein-coupled receptor. Science 2007, 318:1258-1265.
-
(2007)
Science
, vol.318
, pp. 1258-1265
-
-
Cherezov, V.1
Rosenbaum, D.M.2
Hanson, M.A.3
Rasmussen, S.G.4
Thian, F.S.5
Kobilka, T.S.6
Choi, H.7
Kuhn, P.8
Weis, W.I.9
Kobilka, B.K.10
-
85
-
-
33746931581
-
On outliers and activity cliffs-why QSAR often disappoints
-
Maggiora GM. On outliers and activity cliffs-why QSAR often disappoints. J Chem Inf Model 2006, 46:1535.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 1535
-
-
Maggiora, G.M.1
-
86
-
-
0037365125
-
Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces-a novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles
-
Horvath D, Jeandenans C. Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces-a novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles. J Chem Inf Comput Sci 2003, 43:680-690.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 680-690
-
-
Horvath, D.1
Jeandenans, C.2
-
87
-
-
73449145345
-
Docking screens: right for the right reasons?
-
Kolb P, Irwin JJ. Docking screens: right for the right reasons? Curr Top Med Chem 2009, 9:755-770.
-
(2009)
Curr Top Med Chem
, vol.9
, pp. 755-770
-
-
Kolb, P.1
Irwin, J.J.2
-
89
-
-
0036007208
-
Virtual screening and fast automated docking methods
-
Schneider G, Böhm HJ. Virtual screening and fast automated docking methods. Drug Discov Today 2002, 7:64-70.
-
(2002)
Drug Discov Today
, vol.7
, pp. 64-70
-
-
Schneider, G.1
Böhm, H.J.2
-
91
-
-
0030599010
-
A fast flexible docking method using an incremental construction algorithm
-
Rarey M, Kramer B, Lengauer T, Klebe G. A fast flexible docking method using an incremental construction algorithm. J Mol Biol 1996, 261:470-489.
-
(1996)
J Mol Biol
, vol.261
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
92
-
-
0033668689
-
Predicting binding modes, binding affinities and 'hot spots' for protein-ligand complexes using a knowledge-based scoring function
-
Gohlke H, Hendlich M, Klebe G. Predicting binding modes, binding affinities and 'hot spots' for protein-ligand complexes using a knowledge-based scoring function. Perspect Drug Discov Des 2000 20:115-144.
-
(2000)
Perspect Drug Discov Des
, vol.20
, pp. 115-144
-
-
Gohlke, H.1
Hendlich, M.2
Klebe, G.3
-
93
-
-
0034645763
-
Knowledge-based scoring function to predict protein-ligand interactions
-
Gohlke H, Hendlich M, Klebe G. Knowledge-based scoring function to predict protein-ligand interactions. J Mol Biol 2000, 295:337-356.
-
(2000)
J Mol Biol
, vol.295
, pp. 337-356
-
-
Gohlke, H.1
Hendlich, M.2
Klebe, G.3
-
94
-
-
77956951744
-
Pharmacophores in drug research
-
Langer T. Pharmacophores in drug research. Mol Inf 2010, 29:470-475.
-
(2010)
Mol Inf
, vol.29
, pp. 470-475
-
-
Langer, T.1
-
95
-
-
1642458726
-
Scaffold hopping in de novo design. Ligand generation in the absence of receptor information
-
Lloyd DG, Buenemann CL, Todorov NP, Manallack DT, Dean PM. Scaffold hopping in de novo design. Ligand generation in the absence of receptor information. J Med Chem 2004, 47:493-496.
-
(2004)
J Med Chem
, vol.47
, pp. 493-496
-
-
Lloyd, D.G.1
Buenemann, C.L.2
Todorov, N.P.3
Manallack, D.T.4
Dean, P.M.5
-
96
-
-
48749125396
-
Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening
-
Tanrikulu Y, Schneider G. Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening. Nat Rev Drug Discov 2008, 7:667-677.
-
(2008)
Nat Rev Drug Discov
, vol.7
, pp. 667-677
-
-
Tanrikulu, Y.1
Schneider, G.2
-
97
-
-
0002820943
-
SPROUT, HIPPO and CAESA: tools for de novo structure generation and estimation of synthetic accessibility
-
Gillett VJ, Myatt G, Zsoldos Z, Johnson AP. SPROUT, HIPPO and CAESA: tools for de novo structure generation and estimation of synthetic accessibility. Perspect Drug Discov Des 1995, 3:34-50.
-
(1995)
Perspect Drug Discov Des
, vol.3
, pp. 34-50
-
-
Gillett, V.J.1
Myatt, G.2
Zsoldos, Z.3
Johnson, A.P.4
-
98
-
-
0032112137
-
Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs
-
Böhm HJ. Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs. J Comput Aided Mol Des 1998, 12:309-323.
-
(1998)
J Comput Aided Mol Des
, vol.12
, pp. 309-323
-
-
Böhm, H.J.1
-
100
-
-
77954787493
-
de novo design: balancing novelty and confined chemical space
-
Kutchukian PS, Shakhnovich EI. de novo design: balancing novelty and confined chemical space. Exp Opin Drug Discov 2010, 5:789-812.
-
(2010)
Exp Opin Drug Discov
, vol.5
, pp. 789-812
-
-
Kutchukian, P.S.1
Shakhnovich, E.I.2
-
101
-
-
12944286886
-
Extension of the limit theorems of probability theory to a sum of variables connected in a chain
-
Howard R, ed. New York: John Wiley & Sons
-
Markov AA. Extension of the limit theorems of probability theory to a sum of variables connected in a chain. In: Howard R, ed. Dynamic Probabilistic Systems, Volume 1, Markov Chains. New York: John Wiley & Sons; 1971.
-
(1971)
Dynamic Probabilistic Systems, Volume 1, Markov Chains
-
-
Markov, A.A.1
-
102
-
-
0032058905
-
RECAP-retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
Lewell XQ, Judd D, Watson S, Hann M. 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.2
Watson, S.3
Hann, M.4
-
103
-
-
84875792266
-
-
Daylight Chemical Information Systems, Inc., 120 Vantis-Suite 550, Aliso Viejo, CA 92656, USA
-
Daylight Chemical Information Systems, Inc., 120 Vantis-Suite 550, Aliso Viejo, CA 92656, USA.
-
-
-
-
104
-
-
84875786097
-
-
Symyx Technology Inc., 2440 Camino Ramon, Suite 300, San Ramon, CA 94583, USA
-
Symyx Technology Inc., 2440 Camino Ramon, Suite 300, San Ramon, CA 94583, USA.
-
-
-
-
105
-
-
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 Chem Inf Model 2009, 49:1163-1184.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1163-1184
-
-
Patel, H.1
Bodkin, M.J.2
Chen, B.3
Gillet, V.J.4
-
106
-
-
77957227802
-
GARLig: a fully automated tool for subset selection of large fragment spaces via a self-adaptive genetic algorithm
-
Pfeffer P, Fober T, Hüllermeier E, Klebe G. GARLig: a fully automated tool for subset selection of large fragment spaces via a self-adaptive genetic algorithm. J Chem Inf Model 2010, 50:1644-1659.
-
(2010)
J Chem Inf Model
, vol.50
, pp. 1644-1659
-
-
Pfeffer, P.1
Fober, T.2
Hüllermeier, E.3
Klebe, G.4
-
107
-
-
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
-
108
-
-
36148989137
-
SAR index: quantifying the nature of structure-activity relationships
-
Peltason L, Bajorath J. SAR index: quantifying the nature of structure-activity relationships. J Med Chem 2007, 50:5571-5578.
-
(2007)
J Med Chem
, vol.50
, pp. 5571-5578
-
-
Peltason, L.1
Bajorath, J.2
-
109
-
-
79952114386
-
Adaptive combinatorial design of focused compound libraries
-
Schneider G, Schüller A. Adaptive combinatorial design of focused compound libraries. Methods Mol Biol 2009, 572:135-147.
-
(2009)
Methods Mol Biol
, vol.572
, pp. 135-147
-
-
Schneider, G.1
Schüller, A.2
-
110
-
-
5744249209
-
Equation of state calculations by fast computing machines
-
Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E. Equation of state calculations by fast computing machines. J Chem Phys 1953, 21:1087-1092.
-
(1953)
J Chem Phys
, vol.21
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
111
-
-
1342309210
-
Parallel metropolis coupled Markov chain Monte Carlo for Bayesian phylogenetic inference
-
Altekar G, Dwarkadas S, Huelsenbeck J, Ronquist F. Parallel metropolis coupled Markov chain Monte Carlo for Bayesian phylogenetic inference. Bioinformatics 2004, 20:407-415.
-
(2004)
Bioinformatics
, vol.20
, pp. 407-415
-
-
Altekar, G.1
Dwarkadas, S.2
Huelsenbeck, J.3
Ronquist, F.4
-
112
-
-
4844223639
-
A new Q-learning algorithm based on the Metropolis criterion
-
Guo M, Liu Y, Malec J. A new Q-learning algorithm based on the Metropolis criterion. IEEE Trans Syst Man Cybern Part B 2004, 34:2140-2143.
-
(2004)
IEEE Trans Syst Man Cybern Part B
, vol.34
, pp. 2140-2143
-
-
Guo, M.1
Liu, Y.2
Malec, J.3
-
113
-
-
78049500819
-
Concepts and applications of 'natural computing' techniques in de novo drug and peptide design
-
Hiss JA, Hartenfeller M, Schneider G. Concepts and applications of 'natural computing' techniques in de novo drug and peptide design. Curr Pharm Des 2010, 16:1656-1665.
-
(2010)
Curr Pharm Des
, vol.16
, pp. 1656-1665
-
-
Hiss, J.A.1
Hartenfeller, M.2
Schneider, G.3
-
116
-
-
65249124650
-
Searching fragment spaces with feature trees
-
Lessel U, Wellenzohn B, Lilienthal M, Claussen H. Searching fragment spaces with feature trees. J Chem Inf Model 2009, 49:270-279.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 270-279
-
-
Lessel, U.1
Wellenzohn, B.2
Lilienthal, M.3
Claussen, H.4
-
117
-
-
1842411345
-
Energetic and entropic factors determining binding affinity in protein-ligand complexes
-
Klebe G, Böhm HJ. Energetic and entropic factors determining binding affinity in protein-ligand complexes. J Rec Signal Transduct Res 1997, 17:459-473.
-
(1997)
J Rec Signal Transduct Res
, vol.17
, pp. 459-473
-
-
Klebe, G.1
Böhm, H.J.2
-
118
-
-
0036489455
-
Combinatorial library design using a multiobjective genetic algorithm
-
Gillet VJ, Khatib W, Willett P, Fleming PJ, Green DV. Combinatorial library design using a multiobjective genetic algorithm. J Chem Inf Comput Sci 2002, 42:375-385.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 375-385
-
-
Gillet, V.J.1
Khatib, W.2
Willett, P.3
Fleming, P.J.4
Green, D.V.5
-
119
-
-
22144432626
-
The de novo design of median molecules within a property range of interest
-
Brown N, McKay B, Gasteiger J. The de novo design of median molecules within a property range of interest. J Comput Aided Mol Des 2004, 18:761-771.
-
(2004)
J Comput Aided Mol Des
, vol.18
, pp. 761-771
-
-
Brown, N.1
McKay, B.2
Gasteiger, J.3
-
120
-
-
34447305996
-
Structure and reaction based evaluation of synthetic accessibility
-
Boda K, Seidel T, Gasteiger J. Structure and reaction based evaluation of synthetic accessibility. J Comput Aided Mol Des 2007, 21:311-325.
-
(2007)
J Comput Aided Mol Des
, vol.21
, pp. 311-325
-
-
Boda, K.1
Seidel, T.2
Gasteiger, J.3
-
121
-
-
65249148540
-
Route designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation
-
Law J, Zsoldos Z, Simon A, Reid D, Liu Y, Khew SY, Johnson AP, Major S, Wade RA, Ando HY. Route designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation. J Chem Inf Model 2009, 49:593-602.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 593-602
-
-
Law, J.1
Zsoldos, Z.2
Simon, A.3
Reid, D.4
Liu, Y.5
Khew, S.Y.6
Johnson, A.P.7
Major, S.8
Wade, R.A.9
Ando, H.Y.10
-
122
-
-
34248997450
-
de novo parallel design, synthesis and evaluation of inhibitors against the reverse transcriptase of human immunodeficiency virus type-1 and drug-resistant variants
-
Herschhorn A, Lerman L, Weitman M, Gleenberg IO, Nudelman A, Hizi A. de novo parallel design, synthesis and evaluation of inhibitors against the reverse transcriptase of human immunodeficiency virus type-1 and drug-resistant variants. J Med Chem 2007, 50:2370-2384.
-
(2007)
J Med Chem
, vol.50
, pp. 2370-2384
-
-
Herschhorn, A.1
Lerman, L.2
Weitman, M.3
Gleenberg, I.O.4
Nudelman, A.5
Hizi, A.6
-
123
-
-
77956377719
-
Predicting resistance mutations using protein design algorithms
-
Frey KM, Georgiev I, Donald BR, Anderson AC. Predicting resistance mutations using protein design algorithms. Proc Natl Acad Sci USA 2010, 107:13707-13712.
-
(2010)
Proc Natl Acad Sci USA
, vol.107
, pp. 13707-13712
-
-
Frey, K.M.1
Georgiev, I.2
Donald, B.R.3
Anderson, A.C.4
-
124
-
-
24944569173
-
Differential response of estrogen receptor subtypes to 1,3-diarylindene and 2,3-diarylindene ligands
-
Clegg NJ, Paruthiyil S, Leitman DC, Scanlan TS. Differential response of estrogen receptor subtypes to 1, 3-diarylindene and 2, 3-diarylindene ligands. J Med Chem 2005, 48:5989-6003.
-
(2005)
J Med Chem
, vol.48
, pp. 5989-6003
-
-
Clegg, N.J.1
Paruthiyil, S.2
Leitman, D.C.3
Scanlan, T.S.4
-
125
-
-
0033523672
-
Scaffold-hopping by topological pharmacophore search: a contribution to virtual screening
-
Schneider G, Neidhart W, Giller T, Schmid G. Scaffold-hopping by topological pharmacophore search: a contribution to virtual screening. Angew Chem Int Ed 1999, 38:2894-2896.
-
(1999)
Angew Chem Int Ed
, vol.38
, pp. 2894-2896
-
-
Schneider, G.1
Neidhart, W.2
Giller, T.3
Schmid, G.4
-
126
-
-
29544447433
-
Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase
-
Jorgensen WL, Ruiz-Caro J, Tirado-Rives J, Basavapathruni A, Anderson KS, Hamilton AD. Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg Med Chem Lett 2006, 16:663-667.
-
(2006)
Bioorg Med Chem Lett
, vol.16
, pp. 663-667
-
-
Jorgensen, W.L.1
Ruiz-Caro, J.2
Tirado-Rives, J.3
Basavapathruni, A.4
Anderson, K.S.5
Hamilton, A.D.6
-
127
-
-
34247232594
-
Recore: a fast and versatile method for scaffold hopping based on small molecule crystal structure conformations
-
Maass P, Schulz-Gasch T, Stahl M, Rarey M. Recore: a fast and versatile method for scaffold hopping based on small molecule crystal structure conformations. J Chem Inf Model 2007, 47:390-399.
-
(2007)
J Chem Inf Model
, vol.47
, pp. 390-399
-
-
Maass, P.1
Schulz-Gasch, T.2
Stahl, M.3
Rarey, M.4
-
128
-
-
28844435262
-
Search for improved host architectures: application of de novo structure-based design and high-throughput screening methods to identify optimal building blocks for multidentate ethers
-
Hay BP, Oliferenko AA, Uddin J, Zhang C, Firman TK. Search for improved host architectures: application of de novo structure-based design and high-throughput screening methods to identify optimal building blocks for multidentate ethers. J Am Chem Soc 2005, 127:17043-17053.
-
(2005)
J Am Chem Soc
, vol.127
, pp. 17043-17053
-
-
Hay, B.P.1
Oliferenko, A.A.2
Uddin, J.3
Zhang, C.4
Firman, T.K.5
-
129
-
-
33646237785
-
Generation and selection of novel estrogen receptor ligands using the de novo structure-based design tool SkelGen
-
Firth-Clark S, Willems HM, Williams A, Harris W. Generation and selection of novel estrogen receptor ligands using the de novo structure-based design tool SkelGen. J Chem Inf Model 2006, 46:642-647.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 642-647
-
-
Firth-Clark, S.1
Willems, H.M.2
Williams, A.3
Harris, W.4
-
130
-
-
41649095370
-
de novo ligand design to partially flexible active sites: application of the ReFlex algorithm to carboxypeptidase A, acetylcholinesterase, and the estrogen receptor
-
Firth-Clark S, Kirton SB, Willems HM, Williams A. de novo ligand design to partially flexible active sites: application of the ReFlex algorithm to carboxypeptidase A, acetylcholinesterase, and the estrogen receptor. J Chem Inf Model 2008, 48:296-305.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 296-305
-
-
Firth-Clark, S.1
Kirton, S.B.2
Willems, H.M.3
Williams, A.4
-
131
-
-
65549144355
-
Discovery of a novel HCV helicase inhibitor by a de novo drug design approach
-
Kandil S, Biondaro S, Vlachakis D, Cummins AC, Coluccia A, Berry C, Leyssen P, Neyts J, Brancale A. Discovery of a novel HCV helicase inhibitor by a de novo drug design approach. Bioorg Med Chem Lett 2009, 19:2935-2937.
-
(2009)
Bioorg Med Chem Lett
, vol.19
, pp. 2935-2937
-
-
Kandil, S.1
Biondaro, S.2
Vlachakis, D.3
Cummins, A.C.4
Coluccia, A.5
Berry, C.6
Leyssen, P.7
Neyts, J.8
Brancale, A.9
-
132
-
-
79953672431
-
Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors
-
Schneider G, Geppert T, Hartenfeller M, Reisen F, Klenner A, Reutlinger M, Haehnke V, Hiss JA, Zettl H, Keppner S, et al. Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors. Future Med Chem 2011, 3:415-424.
-
(2011)
Future Med Chem
, vol.3
, pp. 415-424
-
-
Geppert, T.1
Hartenfeller, M.2
Reisen, F.3
Klenner, A.4
Reutlinger, M.5
Haehnke, V.6
Hiss, J.A.7
Zettl, H.8
Keppner, S.9
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