-
3
-
-
0034959530
-
Large-scale virtual screening for discovering leads in the postgenomic era
-
(2001)
IBM Systems J.
, vol.40
, pp. 360-376
-
-
Waszkowycs, B.1
-
14
-
-
0002720633
-
E Pluribus product: How can we optimize selection of drug development candidates from many compounds at an early stage?
-
(1999)
Mod. Drug Discov.
, vol.2
, pp. 55-60
-
-
Lipper, R.A.1
-
21
-
-
0033223647
-
Toward designing drug-like libraries: A novel computational approach for prediction of drug feasibility of compounds
-
(1999)
J. Comb. Chem.
, vol.1
, pp. 524-533
-
-
Wang, J.1
Ramnarayan, K.2
-
23
-
-
0032058905
-
RECAP - Retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
-
28
-
-
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
-
(1999)
J. Comb. Chem.
, vol.1
, pp. 55-68
-
-
Ghose, A.K.1
-
30
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and developmental settings
-
(1997)
Adv. Drug Deliv. Rev.
, vol.23
, pp. 3-29
-
-
Lipinski, C.A.1
-
37
-
-
0033598416
-
Prospective identification of biologically active substructures by topomer similarity searching
-
(1999)
J. Med. Chem.
, vol.42
, pp. 3919-3933
-
-
Cramer, R.D.1
-
38
-
-
0034035557
-
Toward general methods of targeted library design: Topomer shape similarity searching with diverse structures as queries
-
(2000)
J. Med. Chem.
, vol.43
, pp. 1723-1740
-
-
Andrews, K.M.1
Cramer, R.D.2
-
42
-
-
0035292795
-
Selected concepts and investigations in compound classification, molecular descriptor analysis and virtual screening
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 233-245
-
-
Bajorath, J.1
-
46
-
-
0002857657
-
Molecular data mining tool: Advances in HIV research
-
(2000)
PC AI
, vol.14
, pp. 31
-
-
Burnham, R.1
-
47
-
-
0002817013
-
An alternative to neural nets: Multivariate adaptive regression splines (MARS)
-
(2001)
PC AI
, vol.15
, pp. 38-41
-
-
Steinberg, D.1
-
52
-
-
0033587166
-
Molecular hashkeys: A novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules
-
(1999)
J. Med. Chem.
, vol.42
, pp. 1739-1748
-
-
Ghuloum, A.M.1
-
55
-
-
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
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
-
56
-
-
0034687231
-
Prediction of drug absorption using multivariate statistics
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3867-3877
-
-
Egan, W.J.1
-
58
-
-
0033606988
-
New 4-point pharmacophore method for molecular similarity and diversity applications: Overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures
-
(1999)
J. Med. Chem.
, vol.42
, pp. 3251-3264
-
-
Mason, J.S.1
-
60
-
-
0033518275
-
Designing libraries with CNS activity
-
(1999)
J. Med. Chem.
, vol.42
, pp. 4942-4951
-
-
Ajay1
-
64
-
-
0033606945
-
Virtual combinatorial syntheses and computational screening of new potential anti-herpes compounds
-
(1999)
J. Med. Chem.
, vol.42
, pp. 3308-3314
-
-
De Julian-Ortiz, J.1
-
69
-
-
0000433140
-
Prediction of solvation free energies of small organic molecules: Additive-constitutive models based on molecular fingerprints and atomic constants
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 405-412
-
-
Viswanadhan, V.N.1
-
70
-
-
0030900210
-
Neural network modeling for estimation of the aqueous solubility of structurally related drugs
-
(1997)
J. Pharm. Sci.
, vol.86
, pp. 450-454
-
-
Huuskonen, J.1
-
71
-
-
0032585545
-
Evaluation of dynamic polar molecular surface area as predictor of drug absorption: Comparison with other computational and experimental predictors
-
(1998)
J. Med. Chem.
, vol.41
, pp. 5382-5392
-
-
Luthman, K.1
-
72
-
-
0032714220
-
Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
-
(1999)
Pharm. Res.
, vol.16
, pp. 1514-1519
-
-
Kelder, J.1
-
73
-
-
0030914681
-
Polar molecular surface properties predict the intestinal absorption of drugs in humans
-
(1997)
Pharm. Res.
, vol.14
, pp. 568-571
-
-
Luthman, K.1
-
74
-
-
0032729578
-
Prediction of the intestinal absorption of endothelin receptor antagonists using three theoretical methods of increasing complexity
-
(1999)
Pharm. Res.
, vol.16
, pp. 1520-1526
-
-
Artursson, P.1
-
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
-
(1999)
J. Med. Chem.
, vol.42
, pp. 4062-4070
-
-
De Groot, M.J.1
-
77
-
-
0032822383
-
Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates
-
(1999)
J. Pharm. Exp. Ther.
, vol.291
, pp. 424-433
-
-
Wrighton, S.A.1
-
80
-
-
0032771932
-
QT interval prolongation by noncardiovascular drugs: A proposed assessment strategy
-
(1999)
Drug Devel. Res.
, vol.47
, pp. 55-62
-
-
Porsolt, R.1
-
82
-
-
0345561606
-
Study of structure-toxicity relationship by a counterpropagation neural network
-
(1999)
Anal. Chim. Acta
, vol.384
, pp. 319-332
-
-
Vracko, M.1
-
84
-
-
0028940949
-
Quantitative binding site model generation: Compass applied to multiple chemotypes targeting the 5-HT1a receptor
-
(1995)
J. Med. Chem.
, vol.38
, pp. 1295-1308
-
-
Jain, A.N.1
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