-
1
-
-
0012044461
-
High-throughput screening - Challenges for the future
-
(Summer )
-
Handen, J. S. High-throughput screening - challenges for the future. Drug Discov. World 47-50 (Summer 2002).
-
(2002)
Drug Discov. World
, pp. 47-50
-
-
Handen, J.S.1
-
2
-
-
0032873699
-
High-throughput screening for drug discovery: Continually transitioning into new technologies
-
Fox, S., Farr-Jones, S. & Yund, M. A. High-throughput screening for drug discovery: continually transitioning into new technologies. J. Biomol. Screen. 4, 183-186 (1999).
-
(1999)
J. Biomol. Screen.
, vol.4
, pp. 183-186
-
-
Fox, S.1
Farr-Jones, S.2
Yund, M.A.3
-
3
-
-
0037173334
-
Screening for drug discovery: The leading question
-
Smith, A. Screening for drug discovery: the leading question. Nature 418, 453-459 (2002).
-
(2002)
Nature
, vol.418
, pp. 453-459
-
-
Smith, A.1
-
4
-
-
0012079440
-
Fine-tuning the technology strategies for lead finding
-
(Summer )
-
Fox, S., Farr-Jones, S., Sopchak, L. & Wang, H. Fine-tuning the technology strategies for lead finding. Drug Discov. World 24-30 (Summer 2002).
-
(2002)
Drug Discov. World
, pp. 24-30
-
-
Fox, S.1
Farr-Jones, S.2
Sopchak, L.3
Wang, H.4
-
5
-
-
0035479079
-
Rational drug discovery revisited: Interfacing experimental programs with bio- and chemo-informatics
-
Bajorath, J. Rational drug discovery revisited: interfacing experimental programs with bio- and chemo-informatics. Drug Discov. Today 6, 989-995 (2001).
-
(2001)
Drug Discov. Today
, vol.6
, pp. 989-995
-
-
Bajorath, J.1
-
6
-
-
0034677966
-
Drug discovery: A historical perspective
-
Drews, J. Drug discovery: a historical perspective. Science 287, 1960-1964 (2000).
-
(2000)
Science
, vol.287
, pp. 1960-1964
-
-
Drews, J.1
-
7
-
-
0035292795
-
Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening
-
Bajorath, J. Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening. J. Chem. Inf. Comput. Sci. 41, 233-245 (2001).
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 233-245
-
-
Bajorath, J.1
-
8
-
-
0036214750
-
Virtual screening: Methods, expectations, and reality
-
Bajorath, J. Virtual screening: methods, expectations, and reality. Curr. Drug Discov. 2, 24-28 (2002).
-
(2002)
Curr. Drug Discov.
, vol.2
, pp. 24-28
-
-
Bajorath, J.1
-
9
-
-
0000242652
-
Chemoinformatics: What is it and how does it impact drug discovery
-
Brown, F. K. Chemoinformatics: what is it and how does it impact drug discovery. Annu. Rep. Med. Chem. 33, 375-384(1998).
-
(1998)
Annu. Rep. Med. Chem.
, vol.33
, pp. 375-384
-
-
Brown, F.K.1
-
10
-
-
0036560521
-
Combinatorial informatics in the post-genomics era
-
Agrafiotis, D. K., Lobanov, V S. & Salemme, R. F. Combinatorial informatics in the post-genomics era. Nature Rev. Drug Discov. 1, 337-346 (2002).
-
(2002)
Nature Rev. Drug Discov.
, vol.1
, pp. 337-346
-
-
Agrafiotis, D.K.1
Lobanov, V.S.2
Salemme, R.F.3
-
11
-
-
0026730489
-
Structure-based strategies for drug design and discovery
-
Kuntz, I. D. Structure-based strategies for drug design and discovery. Science 257, 1078-1082 (1992).
-
(1992)
Science
, vol.257
, pp. 1078-1082
-
-
Kuntz, I.D.1
-
12
-
-
0036606483
-
Principles of docking: An overview of search algorithms and a guide to scoring functions
-
Halpering, I., Ma, B., Wolfson, H. & Nussinov, R. Principles of docking: an overview of search algorithms and a guide to scoring functions. Proteins 47, 409-443 (2002).
-
(2002)
Proteins
, vol.47
, pp. 409-443
-
-
Halpering, I.1
Ma, B.2
Wolfson, H.3
Nussinov, R.4
-
13
-
-
5344244908
-
Chemical similarity searching
-
Willett, P., Barnard, J. M. & Downs, G. M. Chemical similarity searching. J. Chem. Inf. Comput. Sci. 38, 983-996 (1998).
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 983-996
-
-
Willett, P.1
Barnard, J.M.2
Downs, G.M.3
-
14
-
-
0000353230
-
The characterization of chemical structures using molecular properties. A survey
-
Livingstone, D. J. The characterization of chemical structures using molecular properties. A survey. J. Chem. Inf. Comput. Sci. 40, 195-209 (2000).
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 195-209
-
-
Livingstone, D.J.1
-
15
-
-
0016381211
-
Substructural analysis. A novel approach to the problem of drug design
-
Cramer, R. D., Redl, G. & Berkoff, C. E. Substructural analysis. A novel approach to the problem of drug design. J. Med. Chem. 17, 533-535 (1974).
-
(1974)
J. Med. Chem.
, vol.17
, pp. 533-535
-
-
Cramer, R.D.1
Redl, G.2
Berkoff, C.E.3
-
16
-
-
0000043736
-
Substructure searching methods. Old and new
-
Barnard, J. M. Substructure searching methods. Old and new. J. Chem. Inf. Comput. Sci. 33, 532-538 (1993).
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 532-538
-
-
Barnard, J.M.1
-
18
-
-
0004976810
-
Searching for pharmacophores; in large coordinate databases and its use in drug design
-
Sheridan, R. P., Rusinko, A., Nilakantan, R. & Venkataraghavan, R. Searching for pharmacophores; in large coordinate databases and its use in drug design. Proc. Natl Acad. Sci. USA 86, 8156-8159 (1989).
-
(1989)
Proc. Natl. Acad. Sci. USA
, vol.86
, pp. 8156-8159
-
-
Sheridan, R.P.1
Rusinko, A.2
Nilakantan, R.3
Venkataraghavan, R.4
-
19
-
-
0026642983
-
3D database searching in drug design
-
Martin, Y. C. 3D database searching in drug design. J. Med. Chem. 35, 2145-2154 (1992).
-
(1992)
J. Med. Chem.
, vol.35
, pp. 2145-2154
-
-
Martin, Y.C.1
-
20
-
-
0001797110
-
Rapid generation of high quality approximate 3D molecular structures
-
Pearlman, R. S. Rapid generation of high quality approximate 3D molecular structures. Chem. Des. Auto. News 2, 1-7 (1987).
-
(1987)
Chem. Des. Auto. News
, vol.2
, pp. 1-7
-
-
Pearlman, R.S.1
-
21
-
-
31444452744
-
Automatic generation of 3D-atomic coordinates for organic molecules
-
Gastelger, J., Rudolph, C. & Sadowski, J. Automatic generation of 3D-atomic coordinates for organic molecules. Tetrahedron Comp. Method. 3, 537-547 (1990).
-
(1990)
Tetrahedron Comp. Method.
, vol.3
, pp. 537-547
-
-
Gastelger, J.1
Rudolph, C.2
Sadowski, J.3
-
22
-
-
0033598416
-
Prospective identification of biologically active structures by topomer similarity searching
-
Cramer, R. D. et al. Prospective identification of biologically active structures by topomer similarity searching. J. Med. Chem. 42, 3919-3933 (1999).
-
(1999)
J. Med. Chem.
, vol.42
, pp. 3919-3933
-
-
Cramer, R.D.1
-
23
-
-
0034035557
-
Toward general methods for targeted library design: Topomer shape similarity with diverse structures as queries
-
Andrews K. M. & Cramer, R. D. Toward general methods for targeted library design: topomer shape similarity with diverse structures as queries. J. Med. Chem. 43, 1723-1740 (2000).
-
(2000)
J. Med. Chem.
, vol.43
, pp. 1723-1740
-
-
Andrews, K.M.1
Cramer, R.D.2
-
24
-
-
0000120618
-
The E-state as the basis for molecular structure space definition and structure similarity
-
Hall, L. H. & Kier, L. B. The E-state as the basis for molecular structure space definition and structure similarity. J. Chem. Inf. Comput. Sci. 40, 784-791 (2000).
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 784-791
-
-
Hall, L.H.1
Kier, L.B.2
-
25
-
-
0035233363
-
Database organization and searching with E-state indices
-
Kier, L. B. & Hall, L. H. Database organization and searching with E-state indices. SAR QSAR Environ. Res. 12, 55-74 (2001).
-
(2001)
SAR QSAR Environ. Res.
, vol.12
, pp. 55-74
-
-
Kier, L.B.1
Hall, L.H.2
-
26
-
-
0035848571
-
Latent semantic structure indexing (LaSSI) for defining chemical similarity
-
Hull, R. D. et al. Latent semantic structure indexing (LaSSI) for defining chemical similarity. J. Med. Chem. 44, 1177-1184 (2001).
-
(2001)
J. Med. Chem.
, vol.44
, pp. 1177-1184
-
-
Hull, R.D.1
-
27
-
-
0036022963
-
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases
-
Raymond, J. W. & Willett, P. Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases. J. Comput. Aided Mol. Des. 16, 59-71 (2002).
-
(2002)
J. Comput. Aided Mol. Des.
, vol.16
, pp. 59-71
-
-
Raymond, J.W.1
Willett, P.2
-
28
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). Effect of shape on binding of steroids to carrier proteins
-
Cramer, R. D., Patterson, D. E. & Bunce, J. D. Comparative molecular field analysis (CoMFA). Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110, 5959-5967 (1988).
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
29
-
-
0030700312
-
Construction of 3D-QSAR models using the 4D-QSAR analysis formalism
-
Hopfinger, A. J. et al. Construction of 3D-QSAR models using the 4D-QSAR analysis formalism. J. Am. Chem. Soc. 119, 10509-10524 (1997).
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 10509-10524
-
-
Hopfinger, A.J.1
-
30
-
-
0035470284
-
Estimation of molecular similarity based on 4D-QSAR analysis: Formalism and validation
-
Duca, J. S. & Hopfinger, A. J. Estimation of molecular similarity based on 4D-QSAR analysis: formalism and validation. J. Chem. Inf. Comput. Sci. 41, 1367-1387 (2001).
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1367-1387
-
-
Duca, J.S.1
Hopfinger, A.J.2
-
31
-
-
0001609280
-
Construction of a virtual high throughput screen by 4D-QSAR analysis: Application to a combinatorial library of glucose inhibitors of glycogen phosphorylase b
-
Hopfinger, A. J., Reaka, A., Venkatarangan, P, Duca, J. S. & Wang, S. Construction of a virtual high throughput screen by 4D-QSAR analysis: application to a combinatorial library of glucose inhibitors of glycogen phosphorylase b. J. Chem. Inf. Comput. Sci. 39, 1151-1160 (1999).
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1151-1160
-
-
Hopfinger, A.J.1
Reaka, A.2
Venkatarangan, P.3
Duca, J.S.4
Wang, S.5
-
32
-
-
0034265657
-
Evaluation of descriptors and mini-fingerprints for the identification of molecules with similar activity
-
Xue, L., Godden, J. W. & Bajorath, J. Evaluation of descriptors and mini-fingerprints for the identification of molecules with similar activity. J. Chem. Inf. Comput. Sci. 40, 1227-1234 (2000).
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1227-1234
-
-
Xue, L.1
Godden, J.W.2
Bajorath, J.3
-
33
-
-
0035263414
-
Mini-fingerprints detect similar activity of receptor ligands previously recognized only by three-dimensional pharmacophore-based methods
-
Xue, L., Stahura F. L., Godden, J. W. & Bajorath, J. Mini-fingerprints detect similar activity of receptor ligands previously recognized only by three-dimensional pharmacophore-based methods. J. Chem. Inf. Comput. Sci. 41, 394-401 (2001).
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 394-401
-
-
Xue, L.1
Stahura, F.L.2
Godden, J.W.3
Bajorath, J.4
-
34
-
-
0033606988
-
New 4-point pharmacophore method for molecular similarity and diversity applications: Overview over the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures
-
Mason, J. S. et al. New 4-point pharmacophore method for molecular similarity and diversity applications: overview over the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures. J. Med. Chem. 42, 3251-3264 (1999).
-
(1999)
J. Med. Chem.
, vol.42
, pp. 3251-3264
-
-
Mason, J.S.1
-
35
-
-
0033649177
-
Library design and virtual screening using multiple point pharmacophore fingerprints
-
Mason, J. S. & Cheney, D. L. Library design and virtual screening using multiple point pharmacophore fingerprints. Pac. Symp. Biocomput. 5, 576-587 (2000).
-
(2000)
Pac. Symp. Biocomput.
, vol.5
, pp. 576-587
-
-
Mason, J.S.1
Cheney, D.L.2
-
36
-
-
0033127029
-
Pharmacophore fingerprinting. 1. Application to QSAR and focused library design
-
McGregor, M. J. & Muskal, S. M. Pharmacophore fingerprinting. 1. Application to QSAR and focused library design. J. Chem. Inf. Comput. Sci. 39, 569-574 (1999).
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 569-574
-
-
McGregor, M.J.1
Muskal, S.M.2
-
37
-
-
0034644135
-
1-adrenergic antagonists
-
1-adrenergic antagonists. J. Med. Chem. 43, 2770-2774 (2000).
-
(2000)
J. Med. Chem.
, vol.43
, pp. 2770-2774
-
-
Bradley, E.K.1
-
38
-
-
0342645323
-
Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
-
Brown, R. D. & Martin, Y. C. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection. J. Chem. Inf. Comput. Sci. 36, 572-584 (1996).
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 572-584
-
-
Brown, R.D.1
Martin, Y.C.2
-
39
-
-
5244364312
-
The information content of 2D and 3D molecular descriptors relevant to ligand-receptor binding
-
Brown, R. D. & Martin, Y. C. The information content of 2D and 3D molecular descriptors relevant to ligand-receptor binding. J. Chem. Inf. Comput. Sci. 37, 731-740 (1997).
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 731-740
-
-
Brown, R.D.1
Martin, Y.C.2
-
40
-
-
0030943408
-
Selecting optimally diverse compounds from structure databases: A validation study of two-dimensional and three-dimensional descriptors
-
Matter, H. Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional descriptors. J. Med. Chem. 40, 1219-1229 (1997).
-
(1997)
J. Med. Chem.
, vol.40
, pp. 1219-1229
-
-
Matter, H.1
-
41
-
-
33746132663
-
Implementation of non-hierarchic cluster analysis methods in chemical information systems: Selection of compounds for biological testing and clustering of substructure search output
-
Willett, P, Wintermann, V. & Bawden, D. Implementation of non-hierarchic cluster analysis methods in chemical information systems: selection of compounds for biological testing and clustering of substructure search output. J. Chem. Inf. Comput. Sci. 26, 109-118 (1986).
-
(1986)
J. Chem. Inf. Comput. Sci.
, vol.26
, pp. 109-118
-
-
Willett, P.1
Wintermann, V.2
Bawden, D.3
-
42
-
-
33751392117
-
Clustering of chemical structures on the basis of two-dimensional similarity measures
-
Barnard, J. M. & Downs, G. M. Clustering of chemical structures on the basis of two-dimensional similarity measures. J. Chem. Inf. Comput. Sci. 32, 644-649 (1992).
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 644-649
-
-
Barnard, J.M.1
Downs, G.M.2
-
44
-
-
15744363581
-
Metric validation and the receptor-relevant subspace concept
-
Pearlman, R. S. & Smith, K. M. Metric validation and the receptor-relevant subspace concept. J. Chem. Inf. Comput. Sci. 39, 28-35 (1999).
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 28-35
-
-
Pearlman, R.S.1
Smith, K.M.2
-
45
-
-
0033386157
-
Binning schemes for partition-based compound selection
-
Bayley, M. J. & Willett, P. Binning schemes for partition-based compound selection. J. Mol. Graph. Model. 17, 10-18 (1999).
-
(1999)
J. Mol. Graph. Model.
, vol.17
, pp. 10-18
-
-
Bayley, M.J.1
Willett, P.2
-
46
-
-
0036432333
-
A fractal approach for selecting an appropriate bin size for cell-based diversity estimation
-
Agrafiotis, D. K. & Rassokhin, D. N. A fractal approach for selecting an appropriate bin size for cell-based diversity estimation. J. Chem. Inf. Comput. Sci. 42, 117-122 (2002).
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 117-122
-
-
Agrafiotis, D.K.1
Rassokhin, D.N.2
-
47
-
-
0034181655
-
Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm
-
Xue, L. & Bajorath, J. Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm. J. Chem. Inf. Comput. Sci. 40, 801-809 (2000).
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 801-809
-
-
Xue, L.1
Bajorath, J.2
-
48
-
-
0033630049
-
An efficient projection protocol for chemical databases: Single value decomposition combined with truncated Newton minimization
-
Xie, D., Tropsha, A. & Schlick, T. An efficient projection protocol for chemical databases: single value decomposition combined with truncated Newton minimization. J. Chem. Inf. Comput. Sci. 40, 167-177 (2000).
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 167-177
-
-
Xie, D.1
Tropsha, A.2
Schlick, T.3
-
49
-
-
0036708538
-
Classification of biologically active compounds by median partitioning
-
Godden, J. W., Xue, L. & Bajorath, J. Classification of biologically active compounds by median partitioning. J. Chem. Inf. Comput. Sci. 42, 1263-1269 (2002).
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1263-1269
-
-
Godden, J.W.1
Xue, L.2
Bajorath, J.3
-
50
-
-
0036740917
-
Why do we need so many chemical similarity search methods?
-
Sheridan, R. P. & Kearsley, S. K. Why do we need so many chemical similarity search methods? Drug Discov. Today 7, 903-911 (2002).
-
(2002)
Drug Discov. Today
, vol.7
, pp. 903-911
-
-
Sheridan, R.P.1
Kearsley, S.K.2
-
51
-
-
0002606755
-
Virtual screening - An overview
-
Walters, W. P., Stahl, M. T. & Murcko, M. A. Virtual screening - an overview. Drug Discov. Today 3, 160-178 (1998).
-
(1998)
Drug Discov. Today
, vol.3
, pp. 160-178
-
-
Walters, W.P.1
Stahl, M.T.2
Murcko, M.A.3
-
52
-
-
0033194752
-
Strategic pooling of compounds for high-throughput screening
-
Hann, M., Hudson, B., Lifely, R., Miller, L. & Ramsden, N. Strategic pooling of compounds for high-throughput screening. J. Chem. Inf. Comput. Sci. 39, 897-902 (1999).
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 897-902
-
-
Hann, M.1
Hudson, B.2
Lifely, R.3
Miller, L.4
Ramsden, N.5
-
53
-
-
0002510887
-
Avoiding investments in doomed drugs
-
Lipinski, C. A. Avoiding investments in doomed drugs. Curr. Drug Discov. 1, 17-19 (2001).
-
(2001)
Curr. Drug Discov.
, vol.1
, pp. 17-19
-
-
Lipinski, C.A.1
-
54
-
-
0002615508
-
Prediction of aqueous solubility for a diverse set of heteroatom-containing organic compounds using a quantitative structure-property relationship
-
Sutter, J. M. & Jurs, P. C. Prediction of aqueous solubility for a diverse set of heteroatom-containing organic compounds using a quantitative structure-property relationship. J. Chem. Inf. Comput. Sci. 36, 100-107 (1996).
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 100-107
-
-
Sutter, J.M.1
Jurs, P.C.2
-
55
-
-
0032061266
-
Aqueous solubility prediction of drugs based on molecular topology and neural network modeling
-
Huuskonen, J., Salo, M. & Taskinen, J. Aqueous solubility prediction of drugs based on molecular topology and neural network modeling. J. Chem. Inf. Comput. Sci. 38, 450-456 (1998).
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 450-456
-
-
Huuskonen, J.1
Salo, M.2
Taskinen, J.3
-
56
-
-
0035273557
-
Estimation of aqueous solubility of organic molecules by the group contribution approach
-
Klopman, G. & Zhao, H. Estimation of aqueous solubility of organic molecules by the group contribution approach. J. Chem. Inf. Comput. Sci. 41, 439-445 (2001).
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 439-445
-
-
Klopman, G.1
Zhao, H.2
-
57
-
-
0037204544
-
Prediction of drug solubility from structures
-
Jorgensen, W. L. & Duffy, E. R. Prediction of drug solubility from structures. Adv. Drug. Deliv. Rev. 54, 355-366 (2002).
-
(2002)
Adv. Drug. Deliv. Rev.
, vol.54
, pp. 355-366
-
-
Jorgensen, W.L.1
Duffy, E.R.2
-
58
-
-
0032112107
-
Prediction of human intestinal absorption of drug compounds from molecular structure
-
Wessel, M. D., Jurs, P. C., Tolan, J. W. & Muskal, S. M. Prediction of human intestinal absorption of drug compounds from molecular structure. J. Chem. Inf. Comput. Sol. 38, 726-735 (1998).
-
(1998)
J. Chem. Inf. Comput. Sol.
, vol.38
, pp. 726-735
-
-
Wessel, M.D.1
Jurs, P.C.2
Tolan, J.W.3
Muskal, S.M.4
-
59
-
-
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. 43, 3867-3877 (2000).
-
(2000)
J. Med Chem.
, vol.43
, pp. 3867-3877
-
-
Egan, W.J.1
Merz Jr., K.M.2
Baldwin, J.J.3
-
60
-
-
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. 43, 3714-3717 (2000).
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
-
61
-
-
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. 23, 3-25 (1997).
-
(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
-
62
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
Bemis, G. W. & Murcko, M. A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 39, 2887-2893 (1996).
-
(1996)
J. Med. Chem.
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
63
-
-
0036025428
-
The most common chemical replacements in drug-like compounds
-
Sheridan, R. P. The most common chemical replacements in drug-like compounds. J. Chem. Inf. Comput. Sci. 42, 103-108 (2002).
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 103-108
-
-
Sheridan, R.P.1
-
64
-
-
0034073605
-
Property distribution of drug-related chemical databases
-
Oprea, T. Property distribution of drug-related chemical databases. J. Comput. Aided Mol. Des. 14, 251-264 (2000).
-
(2000)
J. Comput. Aided Mol. Des.
, vol.14
, pp. 251-264
-
-
Oprea, T.1
-
65
-
-
0032600640
-
A knowledge-based 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. & Wendi J. J. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases. J. Comb. Chem. 1, 55-67 (1999).
-
(1999)
J. Comb. Chem.
, vol.1
, pp. 55-67
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendi, J.J.3
-
66
-
-
0035821596
-
Simple selection criteria for drug-like chemical matter
-
Muegge, I., Heald, S. L. & Brittelli, D. Simple selection criteria for drug-like chemical matter. J. Med. Chem. 44, 1841-1846 (2001).
-
(2001)
J. Med. Chem.
, vol.44
, pp. 1841-1846
-
-
Muegge, I.1
Heald, S.L.2
Brittelli, D.3
-
67
-
-
0032015361
-
Identification of biological activity profiles using substructural analysis and genetic algorithms
-
Gillet, V. J., Willett, P. & Bradshaw, J. Identification of biological activity profiles using substructural analysis and genetic algorithms. J. Chem. Inf. Comput. Sci. 38, 165-179 (1998).
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 165-179
-
-
Gillet, V.J.1
Willett, P.2
Bradshaw, J.3
-
68
-
-
0032572819
-
Can we learn to distinguish between 'drug-like' and 'nondrug-like' molecules?
-
Ajay A., Walters, W. P. & Murcko, M. A. Can we learn to distinguish between 'drug-like' and 'nondrug-like' molecules? J. Med. Chem. 41, 3314-3324 (1998).
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3314-3324
-
-
Ajay, A.1
Walters, W.P.2
Murcko, M.A.3
-
69
-
-
0032572816
-
A scoring scheme to distinguish between drugs and non-drugs
-
Sadowski, J. & Kubinyi, H. A scoring scheme to distinguish between drugs and non-drugs. J. Med. Chem. 41, 3325-3329 (1998).
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
70
-
-
0031827249
-
Theoretical calculation and prediction of blood-brain-barrier partitioning of organic solutes using MolSurf parameterization and PLS statistics
-
Norinder, U., Sjöberg, P. & Österberg, T. Theoretical calculation and prediction of blood-brain-barrier partitioning of organic solutes using MolSurf parameterization and PLS statistics. J. Pharm. Sci. 87, 952-959 (1998).
-
(1998)
J. Pharm. Sci.
, vol.87
, pp. 952-959
-
-
Norinder, U.1
Sjöberg, P.2
Österberg, T.3
-
71
-
-
0032410164
-
Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors
-
van de Waterbeemd, L., Camenisch, G., Folkers, G., Chretien, J. R. & Raevsky, O. A. Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors. J. Drug Target. 6, 151-165 (1998).
-
(1998)
J. Drug Target.
, vol.6
, pp. 151-165
-
-
van de Waterbeemd, L.1
Camenisch, G.2
Folkers, G.3
Chretien, J.R.4
Raevsky, O.A.5
-
72
-
-
0032714220
-
Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
-
Kelder, J., Grootenhuis, P. D., Bayada, D. M., Delbressine, L. P. & Ploemen, J. P. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm. Res. 16, 1514-1519 (1999).
-
(1999)
Pharm. Res.
, vol.16
, pp. 1514-1519
-
-
Kelder, J.1
Grootenhuis, P.D.2
Bayada, D.M.3
Delbressine, L.P.4
Ploemen, J.P.5
-
73
-
-
0033518275
-
Designing libraries with CNS activity
-
Ajay, A., Bemis, G. W. & Murcko, M. A. Designing libraries with CNS activity. J. Med. Chem. 42, 4942-4951 (1999).
-
(1999)
J. Med. Chem.
, vol.42
, pp. 4942-4951
-
-
Ajay, A.1
Bemis, G.W.2
Murcko, M.A.3
-
74
-
-
0035523085
-
The new pre-clinical paradigm: Compound optimization in early and late phase drug discovery
-
Caldwell, G. W., Ritchie, M. M., Masucci, J. A., Hagemann, W. & Yan, Z. The new pre-clinical paradigm: compound optimization in early and late phase drug discovery. Curr. Topics Med. Chem. 1, 353-366 (2001).
-
(2001)
Curr. Topics Med. Chem.
, vol.1
, pp. 353-366
-
-
Caldwell, G.W.1
Ritchie, M.M.2
Masucci, J.A.3
Hagemann, W.4
Yan, Z.5
-
75
-
-
0034729673
-
QSAR model for drug human oral bioavailability
-
Yoshida, F. & Topliss, J. G. QSAR model for drug human oral bioavailability. J. Med. Chem. 43, 2575-2585 (2000).
-
(2000)
J. Med. Chem.
, vol.43
, pp. 2575-2585
-
-
Yoshida, F.1
Topliss, J.G.2
-
76
-
-
0033533750
-
A novel approach to predicting P450 mediated drug metabolism. CYP2D6 catalyzed N-dealkylation reactions and qualitative metabolite predictions using a combined protein and pharmacophore model for CYP2D6
-
de Groot, M. J., Ackland, M. J., Horne, V. A., Alex, A. A. & Jones, B. C. A novel approach to predicting P450 mediated drug metabolism. CYP2D6 catalyzed N-dealkylation reactions and qualitative metabolite predictions using a combined protein and pharmacophore model for CYP2D6. J. Med. Chem. 42, 1515-1524 (1999).
-
(1999)
J. Med. Chem.
, vol.42
, pp. 1515-1524
-
-
de Groot, M.J.1
Ackland, M.J.2
Horne, V.A.3
Alex, A.A.4
Jones, B.C.5
-
77
-
-
0033856020
-
Three- and four dimensional quantitative structure-activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors
-
Ekins, S. et al. Three- and four dimensional quantitative structure-activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors. Drug Metab. Dispos. 28, 994-1002 (2000).
-
(2000)
Drug Metab. Dispos.
, vol.28
, pp. 994-1002
-
-
Ekins, S.1
-
78
-
-
0036136527
-
Computational models for cytochrome P450: A predictive electronic model for aromatic oxidation and hydrogen atom abstraction
-
Jones, J. P., Mysinger, M. & Korzekwa, K. R. Computational models for cytochrome P450: a predictive electronic model for aromatic oxidation and hydrogen atom abstraction. Drug Metab. Dispos. 30, 7-12 (2002).
-
(2002)
Drug Metab. Dispos.
, vol.30
, pp. 7-12
-
-
Jones, J.P.1
Mysinger, M.2
Korzekwa, K.R.3
-
79
-
-
0032833937
-
Visual exploration of HTS databases: Bridging the gap between chemistry and biology
-
Ahlberg, C. Visual exploration of HTS databases: bridging the gap between chemistry and biology. Drug Discov. Today 4, 370-376 (1999).
-
(1999)
Drug Discov. Today
, vol.4
, pp. 370-376
-
-
Ahlberg, C.1
-
80
-
-
0036670599
-
Outlier mining in high throughput screening experiments
-
Engels, M. F., Wouters, L., Verbeeck, R. & Vanhoof, G. Outlier mining in high throughput screening experiments. J. Biomol. Screen. 7, 341-351 (2002).
-
(2002)
J. Biomol. Screen.
, vol.7
, pp. 341-351
-
-
Engels, M.F.1
Wouters, L.2
Verbeeck, R.3
Vanhoof, G.4
-
81
-
-
0000128084
-
Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors
-
Chen, X., Rusinko, A, & Young, S. S. Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors. J. Chem. Inf. Comput. Sci. 38, 1054-1062 (1998).
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 1054-1062
-
-
Chen, X.1
Rusinko, A.2
Young, S.S.3
-
82
-
-
0033217466
-
Analysis of a large structure-biological activity data set using recursive partitioning
-
Rusinko, A., Farmen, M. W., Lambert, C. G., Brown, P. L. & Young, S. S. Analysis of a large structure-biological activity data set using recursive partitioning. J. Chem. Inf. Comput. Sci. 39, 1017-1026 (1999).
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1017-1026
-
-
Rusinko, A.1
Farmen, M.W.2
Lambert, C.G.3
Brown, P.L.4
Young, S.S.5
-
83
-
-
0001475541
-
Binary formal inference-based recursive modeling using multiple atom and physicochemical property class pair and torsion descriptors as decision criteria
-
Cho, S. J., Shen, C. F. & Hermsmeier, M. A. Binary formal inference-based recursive modeling using multiple atom and physicochemical property class pair and torsion descriptors as decision criteria. J. Chem. Inf. Comput Sci. 40, 668-680 (2000).
-
(2000)
J. Chem. Inf. Comput Sci.
, vol.40
, pp. 668-680
-
-
Cho, S.J.1
Shen, C.F.2
Hermsmeier, M.A.3
-
84
-
-
0035345246
-
Retrospective analysis of an experimental high-throughput screening data set by recursive partitioning
-
van Rhee, A. M. et al. Retrospective analysis of an experimental high-throughput screening data set by recursive partitioning. J. Comb. Chem. 3, 267-277 (2001).
-
(2001)
J. Comb. Chem.
, vol.3
, pp. 267-277
-
-
van Rhee, A.M.1
-
85
-
-
0000177416
-
Results of a new classification algorithm combining K nearest neighbors and recursive partitioning
-
Miller, D. A. Results of a new classification algorithm combining K nearest neighbors and recursive partitioning. J. Chem. Inf. Comput. Sci. 41, 168-175 (2001).
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 168-175
-
-
Miller, D.A.1
-
86
-
-
0036489458
-
On combining recursive partitioning and simulated annealing to detect groups of biologically active compounds
-
Blower, P., Fligner, M., Verducci, J. & Bjoraker, J. On combining recursive partitioning and simulated annealing to detect groups of biologically active compounds. J. Chem. Inf. Comput. Sci. 42, 393-404 (2002).
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 393-404
-
-
Blower, P.1
Fligner, M.2
Verducci, J.3
Bjoraker, J.4
-
87
-
-
0036708527
-
Analysis of large screening data sets via adaptively grown phylogenetic-like trees
-
Nicolaou, C. A., Tamura, S. Y., Kelley, B. P., Bassett, S. I. & Nutt, R. F. Analysis of large screening data sets via adaptively grown phylogenetic-like trees. J. Chem. Inf. Comput. Sci. 42, 1069-1079 (2002).
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1069-1079
-
-
Nicolaou, C.A.1
Tamura, S.Y.2
Kelley, B.P.3
Bassett, S.I.4
Nutt, R.F.5
-
88
-
-
0037019264
-
Data analysis of high-throughput screening results: Application of multidomain clustering to the NCI anti-HIV
-
Tamura, S. Y., Bacha, P. A., Gruver, H. S. & Nutt, R. F. Data analysis of high-throughput screening results: application of multidomain clustering to the NCI anti-HIV. J. Med. Chem. 45, 3082-3093 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 3082-3093
-
-
Tamura, S.Y.1
Bacha, P.A.2
Gruver, H.S.3
Nutt, R.F.4
-
89
-
-
0000635548
-
Rational screening set design and compound selection: Cascaded clustering
-
Menard, P. R., Lewis, R. A. & Mason, J. S. Rational screening set design and compound selection: cascaded clustering. J. Chem. Inf. Comput. Sci. 38, 497-505 (1998).
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 497-505
-
-
Menard, P.R.1
Lewis, R.A.2
Mason, J.S.3
-
90
-
-
0032609573
-
Development, characterization and application of predictive-toxicology models
-
Rosenkranz, H. S. et al. Development, characterization and application of predictive-toxicology models. SAR QSAR Environ. Res. 10, 277-298 (1999).
-
(1999)
SAR QSAR Environ. Res.
, vol.10
, pp. 277-298
-
-
Rosenkranz, H.S.1
-
91
-
-
0001010920
-
LeadScope: Software for exploring large sets of screening data
-
Roberts, G., Myatt, G. J., Johnson, W. P., Cross, K. P. & Blower, P. LeadScope: software for exploring large sets of screening data. J. Chem. Inf. Comput. Sci. 40, 1302-1314 (2000).
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1302-1314
-
-
Roberts, G.1
Myatt, G.J.2
Johnson, W.P.3
Cross, K.P.4
Blower, P.5
-
92
-
-
0032605748
-
Binary QSAR: A new method for the determination of quantitative structure activity relationships
-
Labute, P. Binary QSAR: a new method for the determination of quantitative structure activity relationships. Pac. Symp. Biocomput. 4, 444-455 (1999).
-
(1999)
Pac. Symp. Biocomput.
, vol.4
, pp. 444-455
-
-
Labute, P.1
-
93
-
-
0035263417
-
Application of BCUT metrics and genetic algorithm in binary QSAR analysis
-
Gao, H. Application of BCUT metrics and genetic algorithm in binary QSAR analysis. J. Chem. Inf. Comput. Sci. 41, 402-407 (2001).
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 402-407
-
-
Gao, H.1
-
94
-
-
0032619434
-
Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands
-
Gao, H., Williams, C., Labute, P. & Bajorath, J. Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands. J. Chem. Inf. Comput. Sci. 39, 164-168 (1999).
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 164-168
-
-
Gao, H.1
Williams, C.2
Labute, P.3
Bajorath, J.4
-
95
-
-
0034268411
-
Distinguishing between natural products and synthetic molecules by Shannon descriptor entropy analysis and binary QSAR calculations
-
Stahura, F. L., Godden, J. W., Xue, L. & Bajorath, J. Distinguishing between natural products and synthetic molecules by Shannon descriptor entropy analysis and binary QSAR calculations. J. Chem. Inf. Comput. Sci. 40, 1245-1252 (2000).
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1245-1252
-
-
Stahura, F.L.1
Godden, J.W.2
Xue, L.3
Bajorath, J.4
-
96
-
-
0036589152
-
Differential Shannon entropy analysis identifies molecular descriptors that predict aqueous solubility of synthetic compounds with high accuracy in binary QSAR calculations
-
Stahura, F. L., Godden, J. W. & Bajorath, J. Differential Shannon entropy analysis identifies molecular descriptors that predict aqueous solubility of synthetic compounds with high accuracy in binary QSAR calculations. J. Chem. Inf. Comput. Sci. 42, 550-558 (2002).
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 550-558
-
-
Stahura, F.L.1
Godden, J.W.2
Bajorath, J.3
-
97
-
-
0035438388
-
Prediction of biological activity for high-throughput screening using binary kernel discrimination
-
Harper, G., Bradshaw, J., Gittin, J. C., Green, D. V. S. & Leach, A. R. Prediction of biological activity for high-throughput screening using binary kernel discrimination. J. Chem. Inf. Comput. Sci. 41, 1295-1300 (2001).
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1295-1300
-
-
Harper, G.1
Bradshaw, J.2
Gittin, J.C.3
Green, D.V.S.4
Leach, A.R.5
-
98
-
-
0037161605
-
Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B
-
Doman, T. N. et al. Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. J. Med. Chem. 45, 2213-2221 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2213-2221
-
-
Doman, T.N.1
-
99
-
-
0037019269
-
1 antagonists using in silico screening
-
1 antagonists using in silico screening. J. Med. Chem. 45, 2988-2993 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2988-2993
-
-
Singh, J.1
-
100
-
-
0037103119
-
Successful virtual screening for novel inhibitors of human carbonic anhydrase: Strategy and experimental confirmation
-
Grüneberg, S., Stubbs, M. T. & Klebe, G. Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation. J. Med. Chem. 45, 3588-3602 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 3588-3602
-
-
Grüneberg, S.1
Stubbs, M.T.2
Klebe, G.3
-
101
-
-
0036010703
-
Methods for compound selection focused on hits and application in drug discovery
-
Stahura, F. L., Xue, L., Godden, J. W. & Balorath, J. Methods for compound selection focused on hits and application in drug discovery. J. Mol. Graph. Model. 20, 439-446 (2002).
-
(2002)
J. Mol. Graph. Model.
, vol.20
, pp. 439-446
-
-
Stahura, F.L.1
Xue, L.2
Godden, J.W.3
Balorath, J.4
-
102
-
-
0036708537
-
Selecting screening candidates for kinase and G protein-coupled receptor targets using neural networks
-
Manallack, D. T. et al. Selecting screening candidates for kinase and G protein-coupled receptor targets using neural networks. J. Chem. Inf. Comput. Sci. 42, 1256-1262 (2002).
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1256-1262
-
-
Manallack, D.T.1
-
103
-
-
0034237264
-
Diversity screening versus focused screening in drug discovery
-
Valler, M. J. & Green, D. Diversity screening versus focused screening in drug discovery. Drug Discov. Today 5, 286-293 (2000).
-
(2000)
Drug Discov. Today
, vol.5
, pp. 286-293
-
-
Valler, M.J.1
Green, D.2
-
104
-
-
0037068532
-
Do structurally similar molecules have similar biological activity?
-
Martin, Y. C., Kofron, J. L. & Traphagen, L. M. Do structurally similar molecules have similar biological activity? J. Med. Chem. 45, 4350-4358 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 4350-4358
-
-
Martin, Y.C.1
Kofron, J.L.2
Traphagen, L.M.3
-
106
-
-
0000030663
-
CerBeruS: A system supporting the sequential screening process
-
Engels, M. F. M., Thielemans, T., Verbinnen, D., Tollenaere, J. P. & Verbeeck, R. CerBeruS: a system supporting the sequential screening process. J. Chem. Inf. Comput. Sci. 40, 241-245 (2000).
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 241-245
-
-
Engels, M.F.M.1
Thielemans, T.2
Verbinnen, D.3
Tollenaere, J.P.4
Verbeeck, R.5
-
107
-
-
0033303258
-
Use of recursive partitioning in the sequential screening of G protein-coupled receptors
-
Jones-Hertzog, D. K., Mukhopadhyay, P., Keefer, C. E. & Young, S. S. Use of recursive partitioning in the sequential screening of G protein-coupled receptors. J. Pharmacol. Toxicol. Methods 42, 207-215 (1999).
-
(1999)
J. Pharmacol. Toxicol. Methods
, vol.42
, pp. 207-215
-
-
Jones-Hertzog, D.K.1
Mukhopadhyay, P.2
Keefer, C.E.3
Young, S.S.4
-
108
-
-
0029240364
-
Predicting ligand binding to proteins by affinity fingerprinting
-
Kauvar, L. M. et al. Predicting ligand binding to proteins by affinity fingerprinting. Chem. Biol. 2, 107-118 (1995).
-
(1995)
Chem. Biol.
, vol.2
, pp. 107-118
-
-
Kauvar, L.M.1
-
109
-
-
0032201120
-
Bioactive diversity and screening library selection via affinity fingerprinting
-
Dixon, S. L. & Villar, H. O. Bioactive diversity and screening library selection via affinity fingerprinting. J. Chem. Inf. Comput. Sci. 38, 1192-1203 (1998).
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 1192-1203
-
-
Dixon, S.L.1
Villar, H.O.2
-
110
-
-
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. 45, 1712-1722 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 1712-1722
-
-
McGovern, S.L.1
Caselli, E.2
Grigorieff, N.3
Shoichet, B.K.4
-
111
-
-
0036076470
-
Structure-based discovery of a novel, noncovalent inhibitor AmpC β-lactamase
-
Powers, R. A., Morandi, F. & Shoichet, B. K. Structure-based discovery of a novel, noncovalent inhibitor AmpC β-lactamase. Structure 10, 1013-1023 (2002).
-
(2002)
Structure
, vol.10
, pp. 1013-1023
-
-
Powers, R.A.1
Morandi, F.2
Shoichet, B.K.3
-
112
-
-
0037046545
-
Docking into knowledge-based potential fields: A comparative evaluation of DrugScore
-
Sotriffer, C. A., Gohlke, H. & Klebe, G. Docking into knowledge-based potential fields: a comparative evaluation of DrugScore. J. Med. Chem. 45, 1967-1970 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 1967-1970
-
-
Sotriffer, C.A.1
Gohlke, H.2
Klebe, G.3
-
113
-
-
0036382728
-
A model binding site for testing scoring functions in molecular docking
-
Wei, B., Baase, W., Weaver, L., Matthews & Shoichet, B. K. A model binding site for testing scoring functions in molecular docking. J. Mol. Biol. 322, 339-355 (2002).
-
(2002)
J. Mol. Biol.
, vol.322
, pp. 339-355
-
-
Wei, B.1
Baase, W.2
Weaver, L.3
Matthews, A.4
Shoichet, B.K.5
|