-
1
-
-
70349482953
-
Novel trends in high-throughput screening
-
Mayr, L.M.; Bojanic, D. Novel trends in high-throughput screening. Curr. Opin. Pharmacol., 2009, 9, 580-8.
-
(2009)
Curr. Opin. Pharmacol.
, vol.9
, pp. 580-588
-
-
Mayr, L.M.1
Bojanic, D.2
-
2
-
-
79952131874
-
Impact of highthroughput screening in biomedical research
-
Macarron, R.; Banks, M.N.; Bojanic, D.; Burns, D.J.; Cirovic, D.A.; Garyantes, T.; Green, D.V.; Hertzberg, R.P.; Janzen, W.P.; Paslay, J.W.; Schopfer, U.; Sittampalam, G.S. Impact of highthroughput screening in biomedical research. Nat. Rev. Drug Discov., 2011, 10, 188-95.
-
(2011)
Nat. Rev. Drug Discov.
, vol.10
, pp. 188-195
-
-
McArron, R.1
Banks, M.N.2
Bojanic, D.3
Burns, D.J.4
Cirovic, D.A.5
Garyantes, T.6
Green, D.V.7
Hertzberg, R.P.8
Janzen, W.P.9
Paslay, J.W.10
Schopfer, U.11
Sittampalam, G.S.12
-
3
-
-
80053471789
-
The influence of the 'organizational factor' on compound quality in drug discovery
-
Leeson, P.D.; St-Gallay, S.A. The influence of the 'organizational factor' on compound quality in drug discovery. Nat. Rev. Drug Discov., 2011, 10, 749-65.
-
(2011)
Nat. Rev. Drug Discov.
, vol.10
, pp. 749-765
-
-
Leeson, P.D.1
St-Gallay, S.A.2
-
4
-
-
35748934487
-
The influence of drug-like concepts on decision-making in medicinal chemistry
-
Leeson, P.D.; Springthorpe, B. The influence of drug-like concepts on decision-making in medicinal chemistry. Nat. Rev. Drug Discov., 2007, 6, 881-90.
-
(2007)
Nat. Rev. Drug Discov.
, vol.6
, pp. 881-890
-
-
Leeson, P.D.1
Springthorpe, B.2
-
5
-
-
61649109015
-
The influence of lead discovery strategies on the properties of drug candidates
-
Keseru, G.M.; Makara, G.M. The influence of lead discovery strategies on the properties of drug candidates. Nat. Rev. Drug Discov., 2009, 8, 203-12.
-
(2009)
Nat. Rev. Drug Discov.
, vol.8
, pp. 203-212
-
-
Keseru, G.M.1
Makara, G.M.2
-
6
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C.A.; Lombardo, F.; Dominy, B.W.; Feeney, P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev., 1997, 23, 3-25.
-
(1997)
Adv. Drug Deliv. Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
7
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C.A.; Lombardo, F.; Dominy, B.W.; Feeney, P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev., 2001, 46, 3-26.
-
(2001)
Adv. Drug Deliv. Rev.
, vol.46
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
8
-
-
0032600640
-
A knowledgebased approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases
-
Ghose, A.K.; Viswanadhan, V.N.; Wendoloski, J.J. A knowledgebased approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases. J. Comb. Chem., 1999, 1, 55-68.
-
(1999)
J. Comb. Chem.
, vol.1
, pp. 55-68
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendoloski, J.J.3
-
9
-
-
84956773910
-
Library Filtering Systems and Prediction of Drug-Like Properties
-
Walters, W.P.; Murcko, M.A. Library Filtering Systems and Prediction of Drug-Like Properties. Meth. Princ. Med. Chem., 2000, 10, 15-30.
-
(2000)
Meth. Princ. Med. Chem.
, vol.10
, pp. 15-30
-
-
Walters, W.P.1
Murcko, M.A.2
-
10
-
-
0034073605
-
Property distribution of drug-related chemical databases
-
Oprea, T.I. Property distribution of drug-related chemical databases. J. Comput.-Aided Mol. Des., 2000, 14, 251-64.
-
(2000)
J. Comput.-Aided Mol. Des.
, vol.14
, pp. 251-264
-
-
Oprea, T.I.1
-
11
-
-
0037030653
-
Molecular properties that influence the oral bioavailability of drug candidates
-
Veber, D.F.; Johnson, S.R.; Cheng, H.Y.; Smith, B.R.; Ward, K.W.; Kopple, K.D. Molecular properties that influence the oral bioavailability of drug candidates. J. Med. Chem., 2002, 45, 2615-23.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2615-2623
-
-
Veber, D.F.1
Johnson, S.R.2
Cheng, H.Y.3
Smith, B.R.4
Ward, K.W.5
Kopple, K.D.6
-
12
-
-
77249122159
-
Physicochemical space for optimum oral bioavailability: Contribution of human intestinal absorption and first-pass elimination
-
Varma, M.V.; Obach, R.S.; Rotter, C.; Miller, H.R.; Chang, G.; Steyn, S.J.; El-Kattan, A.; Troutman, M.D. Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination. J. Med. Chem., 2010, 53, 1098-108.
-
(2010)
J. Med. Chem.
, vol.53
, pp. 1098-1108
-
-
Varma, M.V.1
Obach, R.S.2
Rotter, C.3
Miller, H.R.4
Chang, G.5
Steyn, S.J.6
El-Kattan, A.7
Troutman, M.D.8
-
13
-
-
84856201851
-
Quantifying the chemical beauty of drugs
-
Bickerton, G.R.; Paolini, G.V.; Besnard, J.; Muresan, S.; Hopkins, A.L. Quantifying the chemical beauty of drugs. Nat. Chem., 2012, 4, 90-8.
-
(2012)
Nat. Chem.
, vol.4
, pp. 90-98
-
-
Bickerton, G.R.1
Paolini, G.V.2
Besnard, J.3
Muresan, S.4
Hopkins, A.L.5
-
14
-
-
42149109229
-
Gradual in silico filtering for druglike substances
-
Schneider, N.; Jackels, C.; Andres, C.; Hutter, M.C. Gradual in silico filtering for druglike substances. J. Chem. Inf. Model., 2008, 48, 613-28.
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 613-628
-
-
Schneider, N.1
Jackels, C.2
Andres, C.3
Hutter, M.C.4
-
15
-
-
84859561563
-
Prediction of the human oral bioavailability by using in vitro and in silico drug related parameters in a physiologically based absorption model
-
Paixao, P.; Gouveia, L.F.; Morais, J.A. Prediction of the human oral bioavailability by using in vitro and in silico drug related parameters in a physiologically based absorption model. Int. J. Pharm., 2012, 429, 84-98.
-
(2012)
Int. J. Pharm.
, vol.429
, pp. 84-98
-
-
Paixao, P.1
Gouveia, L.F.2
Morais, J.A.3
-
16
-
-
79952171625
-
Probing the links between in vitro potency, ADMET and physicochemical parameters
-
Gleeson, M.P.; Hersey, A.; Montanari, D.; Overington, J. Probing the links between in vitro potency, ADMET and physicochemical parameters. Nat. Rev. Drug Discov., 2011, 10, 197-208.
-
(2011)
Nat. Rev. Drug Discov.
, vol.10
, pp. 197-208
-
-
Gleeson, M.P.1
Hersey, A.2
Montanari, D.3
Overington, J.4
-
17
-
-
0033576601
-
The Design of Leadlike Combinatorial Libraries
-
Teague, S.J.; Davis, A.M.; Leeson, P.D.; 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
-
18
-
-
0035438391
-
Is there a difference between leads and drugs? A historical perspective
-
Oprea, T.; Davis, A.M.; Teague, S.J.; Leeson, P.D. Is there a difference between leads and drugs? A historical perspective. J. Chem. Inf. Comput. Sci., 2001, 41, 1308-1315.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1308-1315
-
-
Oprea, T.1
Davis, A.M.2
Teague, S.J.3
Leeson, P.D.4
-
19
-
-
0035324944
-
Molecular complexity and its impact on the probability of finding leads for drug discovery
-
Hann, M.M.; Leach, A.R.; Harper, G. Molecular complexity and its impact on the probability of finding leads for drug discovery. J. Chem. Inf. Comput. Sci., 2001, 41, 856-64.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 856-864
-
-
Hann, M.M.1
Leach, A.R.2
Harper, G.3
-
20
-
-
84655176137
-
Understanding drug-likeness
-
Ursu, O.; Rayan, A.; Goldblum, A.; Oprea, T.I. Understanding drug-likeness, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2011, 760-781.
-
(2011)
Wiley Interdiscip. Rev.: Comput. Mol. Sci
, pp. 760-781
-
-
Ursu, O.1
Rayan, A.2
Goldblum, A.3
Oprea, T.I.4
-
21
-
-
0037011890
-
Development of a virtual screening method for identification of "frequent hitters" in compound libraries
-
Roche, O.; Schneider, P.; Zuegge, J.; Guba, W.; Kansy, M.; Alanine, A.; Bleicher, K.; Danel, F.; Gutknecht, E.M.; Rogers-Evans, M.; Neidhart, W.; Stalder, H.; Dillon, M.; Sjogren, E.; Fotouhi, N.; Gillespie, P.; Goodnow, R.; Harris, W.; Jones, P.; Taniguchi, M.; Tsujii, S.; von der Saal, W.; Zimmermann, G.; Schneider, G. Development of a virtual screening method for identification of "frequent hitters" in compound libraries. J. Med. Chem., 2002, 45, 137-42.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 137-142
-
-
Roche, O.1
Schneider, P.2
Zuegge, J.3
Guba, W.4
Kansy, M.5
Alanine, A.6
Bleicher, K.7
Danel, F.8
Gutknecht, E.M.9
Rogers-Evans, M.10
Neidhart, W.11
Stalder, H.12
Dillon, M.13
Sjogren, E.14
Fotouhi, N.15
Gillespie, P.16
Goodnow, R.17
Harris, W.18
Jones, P.19
Taniguchi, M.20
Tsujii, S.21
von der Saal, W.22
Zimmermann, G.23
Schneider, G.24
more..
-
22
-
-
0037061628
-
A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening
-
McGovern, S.L.; Caselli, E.; Grigorieff, N.; Shoichet, B.K. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. J. Med. Chem., 2002, 45, 1712-22.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 1712-1722
-
-
McGovern, S.L.1
Caselli, E.2
Grigorieff, N.3
Shoichet, B.K.4
-
23
-
-
0037439447
-
Nonleadlikeness and leadlikeness in biochemical screening
-
Rishton, G.M. Nonleadlikeness and leadlikeness in biochemical screening. Drug Discov. Today, 2003, 8, 86-96.
-
(2003)
Drug Discov. Today
, vol.8
, pp. 86-96
-
-
Rishton, G.M.1
-
24
-
-
77950571108
-
New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
-
Baell, J.B.; Holloway, G.A. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. J. Med. Chem., 2010, 53, 2719-40.
-
(2010)
J. Med. Chem.
, vol.53
, pp. 2719-2740
-
-
Baell, J.B.1
Holloway, G.A.2
-
25
-
-
84862027743
-
Recognizing Pitfalls in Virtual Screening: A Critical Review
-
Scior, T.; Bender, A.; Tresadern, G.; Medina-Franco, J.L.; Martinez-Mayorga, K.; Langer, T.; Cuanalo-Contreras, K.; Agrafiotis, D.K. Recognizing Pitfalls in Virtual Screening: A Critical Review. J. Chem. Inf. Model., 2012.
-
(2012)
J. Chem. Inf. Model.
-
-
Scior, T.1
Bender, A.2
Tresadern, G.3
Medina-Franco, J.L.4
Martinez-Mayorga, K.5
Langer, T.6
Cuanalo-Contreras, K.7
Agrafiotis, D.K.8
-
26
-
-
84857458245
-
Molecular simulation methods in drug discovery: A prospective outlook
-
Barril, X.; Luque, F.J. Molecular simulation methods in drug discovery: a prospective outlook. J. Comput.-Aided Mol. Des., 2012, 26, 81-6.
-
(2012)
J. Comput.-Aided Mol. Des.
, vol.26
, pp. 81-86
-
-
Barril, X.1
Luque, F.J.2
-
27
-
-
84862795414
-
Structurebased virtual screening for drug discovery: A problem-centric review
-
Cheng, T.; Li, Q.; Zhou, Z.; Wang, Y.; Bryant, S.H. Structurebased virtual screening for drug discovery: a problem-centric review. AAPS J, 2012, 14, 133-41.
-
(2012)
AAPS J
, vol.14
, pp. 133-141
-
-
Cheng, T.1
Li, Q.2
Zhou, Z.3
Wang, Y.4
Bryant, S.H.5
-
28
-
-
77950876424
-
Molecular shape technologies in drug discovery: Methods and applications
-
Ebalunode, J.O.; Zheng, W. Molecular shape technologies in drug discovery: methods and applications. Curr. Top. Med. Chem., 2010, 10, 669-79.
-
(2010)
Curr. Top. Med. Chem.
, vol.10
, pp. 669-679
-
-
Ebalunode, J.O.1
Zheng, W.2
-
29
-
-
79956024935
-
State-of-the-art in ligandbased virtual screening
-
Ripphausen, P.; Nisius, B.; Bajorath, J. State-of-the-art in ligandbased virtual screening. Drug Discov. Today, 2011, 16, 372-6.
-
(2011)
Drug Discov. Today
, vol.16
, pp. 372-376
-
-
Ripphausen, P.1
Nisius, B.2
Bajorath, J.3
-
30
-
-
84864199587
-
ZINC-A free tool to discover chemistry for biology
-
Irwin, J.J.; Sterling, T.; Mysinger, M.M.; Bolstad, E.S.; Coleman, R.G. ZINC-A free tool to discover chemistry for biology. J. Chem. Inf. Model, 2012.
-
(2012)
J. Chem. Inf. Model
-
-
Irwin, J.J.1
Sterling, T.2
Mysinger, M.M.3
Bolstad, E.S.4
Coleman, R.G.5
-
31
-
-
11144354973
-
Drug-like annotation and duplicate analysis of a 23-supplier chemical database totalling 2.7 million compounds
-
Baurin, N.; Baker, R.; Richardson, C.; Chen, I.; Foloppe, N.; Potter, A.; Jordan, A.; Roughley, S.; Parratt, M.; Greaney, P.; Morley, D.; Hubbard, R.E. Drug-like annotation and duplicate analysis of a 23-supplier chemical database totalling 2.7 million compounds. J. Chem. Inf. Comput. Sci., 2004, 44, 643-51.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 643-651
-
-
Baurin, N.1
Baker, R.2
Richardson, C.3
Chen, I.4
Foloppe, N.5
Potter, A.6
Jordan, A.7
Roughley, S.8
Parratt, M.9
Greaney, P.10
Morley, D.11
Hubbard, R.E.12
-
32
-
-
12444322042
-
Assessment of chemical libraries for their druggability
-
Sirois, S.; Hatzakis, G.; Wei, D.; Du, Q.; Chou, K.C. Assessment of chemical libraries for their druggability. Comput. Biol. Chem., 2005, 29, 55-67.
-
(2005)
Comput. Biol. Chem.
, vol.29
, pp. 55-67
-
-
Sirois, S.1
Hatzakis, G.2
Wei, D.3
Du, Q.4
Chou, K.C.5
-
33
-
-
33749623901
-
Leadlikeness and structural diversity of synthetic screening libraries
-
Verheij, H.J. Leadlikeness and structural diversity of synthetic screening libraries. Mol. Divers., 2006, 10, 377-88.
-
(2006)
Mol. Divers.
, vol.10
, pp. 377-388
-
-
Verheij, H.J.1
-
34
-
-
77951983007
-
Drug-and lead-likeness, target class, and molecular diversity analysis of 7.9 million commercially available organic compounds provided by 29 suppliers
-
Chuprina, A.; Lukin, O.; Demoiseaux, R.; Buzko, A.; Shivanyuk, A. Drug-and lead-likeness, target class, and molecular diversity analysis of 7.9 million commercially available organic compounds provided by 29 suppliers. J. Chem. Inf. Model., 2010, 50, 470-9.
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 470-479
-
-
Chuprina, A.1
Lukin, O.2
Demoiseaux, R.3
Buzko, A.4
Shivanyuk, A.5
-
35
-
-
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, A.C.; Wishart, D.S. DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res., 2011, 39, D1035-41.
-
(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
-
36
-
-
84862192766
-
ChEMBL: A large-scale bioactivity database for drug discovery
-
Gaulton, A.; Bellis, L.J.; Bento, A.P.; Chambers, J.; Davies, M.; Hersey, A.; Light, Y.; McGlinchey, S.; Michalovich, D.; Al-Lazikani, B.; Overington, J.P. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res., 2012, 40, D1100-7.
-
(2012)
Nucleic Acids Res.
, vol.40
-
-
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
-
37
-
-
0034687231
-
Prediction of drug absorption using multivariate statistics
-
Egan, W.J.; Merz, K.M., Jr.; Baldwin, J.J. Prediction of drug absorption using multivariate statistics. J. Med. Chem., 2000, 43, 3867-77.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3867-3877
-
-
Egan, W.J.1
Merz Jr., K.M.2
Baldwin, J.J.3
-
38
-
-
0035347869
-
Scaffold architecture and pharmacophoric properties of natural products and trade drugs: Application in the design of natural product-based combinatorial libraries
-
Lee, M.L.; Schneider, G. Scaffold architecture and pharmacophoric properties of natural products and trade drugs: application in the design of natural product-based combinatorial libraries. J. Comb. Chem., 2001, 3, 284-9.
-
(2001)
J. Comb. Chem.
, vol.3
, pp. 284-289
-
-
Lee, M.L.1
Schneider, G.2
-
39
-
-
18244370266
-
A bioavailability score
-
Martin, Y.C. A bioavailability score. J. Med. Chem., 2005, 48, 3164-70.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 3164-3170
-
-
Martin, Y.C.1
-
40
-
-
79955637690
-
Rational methods for the selection of diverse screening compounds
-
Huggins, D.J.; Venkitaraman, A.R.; Spring, D.R. Rational methods for the selection of diverse screening compounds. ACS Chem. Biol., 2011, 6, 208-17.
-
(2011)
ACS Chem. Biol.
, vol.6
, pp. 208-217
-
-
Huggins, D.J.1
Venkitaraman, A.R.2
Spring, D.R.3
-
41
-
-
79851514554
-
The impact of aromatic ring count on compound developability: Further insights by examining carbo-and hetero-aromatic and-aliphatic ring types
-
Ritchie, T.J.; Macdonald, S.J.; Young, R.J.; Pickett, S.D. The impact of aromatic ring count on compound developability: further insights by examining carbo-and hetero-aromatic and-aliphatic ring types. Drug Discov. Today, 2011, 16, 164-71.
-
(2011)
Drug Discov. Today
, vol.16
, pp. 164-171
-
-
Ritchie, T.J.1
McDonald, S.J.2
Young, R.J.3
Pickett, S.D.4
-
42
-
-
70350409235
-
The impact of aromatic ring count on compound developability--are too many aromatic rings a liability in drug design?
-
Ritchie, T.J.; Macdonald, S.J. The impact of aromatic ring count on compound developability--are too many aromatic rings a liability in drug design? Drug Discov. Today, 2009, 14, 1011-20.
-
(2009)
Drug Discov. Today
, vol.14
, pp. 1011-1020
-
-
Ritchie, T.J.1
McDonald, S.J.2
-
43
-
-
71049126548
-
Escape from flatland: Increasing saturation as an approach to improving clinical success
-
Lovering, F.; Bikker, J.; Humblet, C. Escape from flatland: increasing saturation as an approach to improving clinical success. J. Med. Chem., 2009, 52, 6752-6.
-
(2009)
J. Med. Chem.
, vol.52
, pp. 6752-6756
-
-
Lovering, F.1
Bikker, J.2
Humblet, C.3
-
44
-
-
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, 876-7.
-
(2003)
Drug Discov. Today
, vol.8
, pp. 876-877
-
-
Congreve, M.1
Carr, R.2
Murray, C.3
Jhoti, H.4
-
45
-
-
22044441118
-
Fragmentbased lead discovery: Leads by design
-
Carr, R.A.; Congreve, M.; Murray, C.W.; Rees, D.C. Fragmentbased lead discovery: leads by design. Drug Discov. Today, 2005, 10, 987-92.
-
(2005)
Drug Discov. Today
, vol.10
, pp. 987-992
-
-
Carr, R.A.1
Congreve, M.2
Murray, C.W.3
Rees, D.C.4
-
46
-
-
77952477596
-
Privileged scaffolds for library design and drug discovery
-
Welsch, M.E.; Snyder, S.A.; Stockwell, B.R. Privileged scaffolds for library design and drug discovery. Curr. Opin. Chem. Biol., 2010, 14, 347-61.
-
(2010)
Curr. Opin. Chem. Biol.
, vol.14
, pp. 347-361
-
-
Welsch, M.E.1
Snyder, S.A.2
Stockwell, B.R.3
-
47
-
-
79955613841
-
Molecular obesity, potency and other addictions in drug discovery
-
Hann, M. Molecular obesity, potency and other addictions in drug discovery. Med. Chem. Commun., 2011, 2, 349-355.
-
(2011)
Med. Chem. Commun.
, vol.2
, pp. 349-355
-
-
Hann, M.1
-
48
-
-
0033621044
-
The maximal affinity of ligands
-
Kuntz, I.D.; Chen, K.; Sharp, K.A.; Kollman, P.A. The maximal affinity of ligands. Proc. Natl. Acad. Sci. USA, 1999, 96, 9997-10002.
-
(1999)
Proc. Natl. Acad. Sci. USA
, vol.96
, pp. 9997-10002
-
-
Kuntz, I.D.1
Chen, K.2
Sharp, K.A.3
Kollman, P.A.4
-
49
-
-
79960997906
-
Molecular complexity and fragmentbased drug discovery: Ten years on
-
Leach, A.R.; Hann, M.M. Molecular complexity and fragmentbased drug discovery: ten years on. Curr. Opin. Chem. Biol., 2011, 15, 489-96.
-
(2011)
Curr. Opin. Chem. Biol.
, vol.15
, pp. 489-496
-
-
Leach, A.R.1
Hann, M.M.2
-
50
-
-
35248817286
-
Modeling promiscuity based on in vitro safety pharmacology profiling data
-
Azzaoui, K.; Hamon, J.; Faller, B.; Whitebread, S.; Jacoby, E.; Bender, A.; Jenkins, J.L.; Urban, L. Modeling promiscuity based on in vitro safety pharmacology profiling data. Chem. Med. Chem., 2007, 2, 874-80.
-
(2007)
Chem. Med. Chem.
, vol.2
, pp. 874-880
-
-
Azzaoui, K.1
Hamon, J.2
Faller, B.3
Whitebread, S.4
Jacoby, E.5
Bender, A.6
Jenkins, J.L.7
Urban, L.8
-
51
-
-
0037124196
-
Drugs, leads, and drug-likeness: An analysis of some recently launched drugs
-
Proudfoot, J.R. Drugs, leads, and drug-likeness: an analysis of some recently launched drugs. Bioorg. Med. Chem. Lett., 2002, 12, 1647-50.
-
(2002)
Bioorg. Med. Chem. Lett.
, vol.12
, pp. 1647-1650
-
-
Proudfoot, J.R.1
-
52
-
-
33947280523
-
Lead-like, drug-like or "Pub-like": How different are they?
-
Oprea, T.I.; Allu, T.K.; Fara, D.C.; Rad, R.F.; Ostopovici, L.; Bologa, C.G. Lead-like, drug-like or "Pub-like": how different are they? J. Comput.-Aided Mol. Des., 2007, 21, 113-9.
-
(2007)
J. Comput.-Aided Mol. Des.
, vol.21
, pp. 113-119
-
-
Oprea, T.I.1
Allu, T.K.2
Fara, D.C.3
Rad, R.F.4
Ostopovici, L.5
Bologa, C.G.6
-
53
-
-
33747595638
-
Fragment screening: An introduction
-
Leach, A.R.; Hann, M.M.; Burrows, J.N.; Griffen, E.J. Fragment screening: an introduction. Mol. Biosyst., 2006, 2, 430-46.
-
(2006)
Mol. Biosyst.
, vol.2
, pp. 430-446
-
-
Leach, A.R.1
Hann, M.M.2
Burrows, J.N.3
Griffen, E.J.4
-
54
-
-
33847381100
-
A decade of fragment-based drug design: Strategic advances and lessons learned
-
Hajduk, P.J.; Greer, J. A decade of fragment-based drug design: strategic advances and lessons learned. Nat. Rev. Drug Discov., 2007, 6, 211-9.
-
(2007)
Nat. Rev. Drug Discov.
, vol.6
, pp. 211-219
-
-
Hajduk, P.J.1
Greer, J.2
-
55
-
-
1942453243
-
Ligand efficiency: A useful metric for lead selection
-
Hopkins, A.L.; Groom, C.R.; Alex, A. Ligand efficiency: a useful metric for lead selection. Drug Discov. Today, 2004, 9, 430-1.
-
(2004)
Drug Discov. Today
, vol.9
, pp. 430-431
-
-
Hopkins, A.L.1
Groom, C.R.2
Alex, A.3
-
56
-
-
33845364148
-
Fragment-based drug design: How big is too big?
-
Hajduk, P.J. Fragment-based drug design: how big is too big? J. Med. Chem., 2006, 49, 6972-6.
-
(2006)
J. Med. Chem.
, vol.49
, pp. 6972-6976
-
-
Hajduk, P.J.1
-
57
-
-
78650742572
-
Ligand efficiency as a guide in fragment hit selection and optimization
-
Schultes, S.; de Graaf, C.; Haaksma, E.E.J.; de Esch, I.J.P.; Leurs, R.; Krämer, O. Ligand efficiency as a guide in fragment hit selection and optimization. Drug Discov. Today, 2010, 7, e157-e162.
-
(2010)
Drug Discov. Today
, vol.7
-
-
Schultes, S.1
de Graaf, C.2
Haaksma, E.E.J.3
de Esch, I.J.P.4
Leurs, R.5
Krämer, O.6
-
58
-
-
13844312649
-
ZINC--a free database of commercially available compounds for virtual screening
-
Irwin, J.J.; Shoichet, B.K. ZINC-a free database of commercially available compounds for virtual screening. J. Chem. Inf. Model., 2005, 45, 177-82.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
59
-
-
79960111434
-
The FAF-Drugs2 server: A multistep engine to prepare electronic chemical compound collections
-
Lagorce, D.; Maupetit, J.; Baell, J.; Sperandio, O.; Tuffery, P.; Miteva, M.A.; Galons, H.; Villoutreix, B.O. The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections. Bioinformatics, 2011, 27, 2018-20.
-
(2011)
Bioinformatics
, vol.27
, pp. 2018-2020
-
-
Lagorce, D.1
Maupetit, J.2
Baell, J.3
Sperandio, O.4
Tuffery, P.5
Miteva, M.A.6
Galons, H.7
Villoutreix, B.O.8
-
60
-
-
20444402286
-
Complex molecules: Do they add value?
-
Selzer, P.; Roth, H.J.; Ertl, P.; Schuffenhauer, A. Complex molecules: do they add value? Curr. Opin. Chem. Biol., 2005, 9, 310-6.
-
(2005)
Curr. Opin. Chem. Biol.
, vol.9
, pp. 310-316
-
-
Selzer, P.1
Roth, H.J.2
Ertl, P.3
Schuffenhauer, A.4
-
61
-
-
77952772341
-
Extended-connectivity fingerprints
-
Rogers, D.; Hahn, M. Extended-connectivity fingerprints. J. Chem. Inf. Model., 2010, 50, 742-54.
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 742-754
-
-
Rogers, D.1
Hahn, M.2
-
62
-
-
43949129098
-
Physicochemical properties of antibacterial compounds: Implications for drug discovery
-
O'Shea, R.; Moser, H.E. Physicochemical properties of antibacterial compounds: implications for drug discovery. J. Med. Chem., 2008, 51, 2871-8.
-
(2008)
J. Med. Chem.
, vol.51
, pp. 2871-2878
-
-
O'Shea, R.1
Moser, H.E.2
-
63
-
-
67649249777
-
Smaller is better for antibiotic discovery
-
Waldrop, G.L. Smaller is better for antibiotic discovery. ACS Chem. Biol., 2009, 4, 397-9.
-
(2009)
ACS Chem. Biol.
, vol.4
, pp. 397-399
-
-
Waldrop, G.L.1
-
64
-
-
61949464375
-
The antibiotics in the chemical space
-
Gualtieri, M.; Baneres-Roquet, F.; Villain-Guillot, P.; Pugniere, M.; Leonetti, J.P. The antibiotics in the chemical space. Curr. Med. Chem., 2009, 16, 390-3.
-
(2009)
Curr. Med. Chem.
, vol.16
, pp. 390-393
-
-
Gualtieri, M.1
Baneres-Roquet, F.2
Villain-Guillot, P.3
Pugniere, M.4
Leonetti, J.P.5
-
66
-
-
11144325691
-
Partial least-squares regression: A tutorial
-
Geladi, P.; Kowalski, B.R. Partial least-squares regression: a tutorial. Anal. Chim. Acta, 1986, 185, 1-17.
-
(1986)
Anal. Chim. Acta
, vol.185
, pp. 1-17
-
-
Geladi, P.1
Kowalski, B.R.2
-
67
-
-
0035526162
-
Estimation of aqueous solubility of chemical compounds using E-state indices
-
Tetko, I.V.; Tanchuk, V.Y.; Kasheva, T.N.; Villa, A.E. Estimation of aqueous solubility of chemical compounds using E-state indices. J. Chem. Inf. Comput. Sci., 2001, 41, 1488-93.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1488-1493
-
-
Tetko, I.V.1
Tanchuk, V.Y.2
Kasheva, T.N.3
Villa, A.E.4
-
68
-
-
0000381930
-
Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods
-
Ghose, A.K.; Viswanadhan, V.N.; Wendoloski, J.J. Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods. J. Phys. Chem. A, 1998, 102, 3762-3772.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 3762-3772
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendoloski, J.J.3
-
69
-
-
0034609833
-
Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
-
Ertl, P.; Rohde, B.; Selzer, P. Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. J. Med. Chem., 2000, 43, 3714-7.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
|