-
1
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
DOI 10.1016/S0169-409X(96)00423-1, PII S0169409X96004231
-
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 Delivery Rev. 1997, 23, 3-25 (Pubitemid 27046991)
-
(1997)
Advanced Drug Delivery Reviews
, vol.23
, Issue.1-3
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
2
-
-
35748934487
-
The influence of drug-like concepts on decision-making in medicinal chemistry
-
DOI 10.1038/nrd2445, PII NRD2445
-
Leeson, P. D.; Springthorpe, B. The influence of drug-like concepts on decision-making in medicinal chemistry Nature reviews: drug discovery 2007, 6, 881-890 (Pubitemid 350042396)
-
(2007)
Nature Reviews Drug Discovery
, vol.6
, Issue.11
, pp. 881-890
-
-
Leeson, P.D.1
Springthorpe, B.2
-
3
-
-
0032600640
-
A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery
-
Ghose, A. K.; Viswanadhan, V. N.; Wendoloski, J. J. A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery 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
-
4
-
-
0012216532
-
Knowledge-based approaches for the design of small-molecule libraries for drug discovery
-
In.;;; Ed.; Marcel-Dekker, New York, USA
-
Viswanadhan, V. N.; Ghose, A. K.; Kiselyov, A.; Wendoloski, J. J.; Weinstein, J. N. Knowledge-based approaches for the design of small-molecule libraries for drug discovery. In Combinatorial Library Design and Evaluation. Software Tools, and Applications in Drug Discovery.; Ghose, A. K.; Viswanadhan, V. N.; Ed.; Marcel-Dekker, New York, USA, 2001, pp 267-289.
-
(2001)
Combinatorial Library Design and Evaluation. Software Tools, and Applications in Drug Discovery
, pp. 267-289
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Kiselyov, A.3
Wendoloski, J.J.4
Weinstein, J.N.5
Ghose, A.K.6
Viswanadhan, V.N.7
-
5
-
-
0036589827
-
Knowledge-based approaches in the design and selection of compound libraries for drug discovery
-
Viswanadhan, V. N.; Balan, C.; Hulme, C.; Cheetham, J. C.; Sun, Y. Knowledge-based Approaches in the Design and Selection of Compound Libraries for Drug Discovery Curr. Opin. in Drug Design and Discovery 2002, 5, 400-406 (Pubitemid 36285645)
-
(2002)
Current Opinion in Drug Discovery and Development
, vol.5
, Issue.3
, pp. 400-406
-
-
Viswanadhan, V.N.1
Balan, C.2
Hulme, C.3
Cheetham, J.C.4
Sun, Y.5
-
6
-
-
33751313329
-
Knowledge-based Chemoinformatics Approaches to Drug Discovery
-
Ghose, A. K.; Herbertz, T.; Salvino, J. M.; Mallamo, J. P. Knowledge-based Chemoinformatics Approaches to Drug Discovery Drug Discovery Today 2007, 11 (23-24) 1107-1114
-
(2007)
Drug Discovery Today
, vol.11
, Issue.23-24
, pp. 1107-1114
-
-
Ghose, A.K.1
Herbertz, T.2
Salvino, J.M.3
Mallamo, J.P.4
-
7
-
-
33846886129
-
Separating drugs from nondrugs: A statistical approach using atom pair distributions
-
DOI 10.1021/ci600329u
-
Hutter, M. C. Separating Drugs from Nondrugs: A Statistical Approach Using Atom Pair Distributions J. Chem. Inf. Model 2007, 47, 186-194 (Pubitemid 46225575)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.1
, pp. 186-194
-
-
Hutter, M.C.1
-
8
-
-
0034266313
-
Drug-like Index: A New Approach to Measure Drug-Like Compounds and Their Diversity
-
Xu, J.; Stevenson, J. Drug-like Index: A New Approach to Measure Drug-Like Compounds and Their Diversity J. Chem. Inf. Comput. Sci. 2000, 40, 1177-1187
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1177-1187
-
-
Xu, J.1
Stevenson, J.2
-
9
-
-
0032572816
-
A scoring scheme for discriminating between drugs and nondrugs
-
DOI 10.1021/jm9706776
-
Sadowski, J.; Kubinyi, H. A. Scoring Scheme for Discriminating between Drugs and Nondrugs J. Med. Chem. 1998, 41, 3325-3329 (Pubitemid 28406539)
-
(1998)
Journal of Medicinal Chemistry
, vol.41
, Issue.18
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
10
-
-
0141994392
-
Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks
-
Murcia-Soler, M.; Perez-Gimenez, F.; Garcia-March, F. J.; Salabert-Salvador, M. T.; Diaz-Villanueva, W.; Castro-Bleda, M. J. Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks J. Chem. Inf. Comput. Sci. 2003, 43, 1688-1702
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1688-1702
-
-
Murcia-Soler, M.1
Perez-Gimenez, F.2
Garcia-March, F.J.3
Salabert-Salvador, M.T.4
Diaz-Villanueva, W.5
Castro-Bleda, M.J.6
-
11
-
-
3042580671
-
Impact of descriptor vector scaling on the classification of drugs and nondrugs with artificial neural networks
-
DOI 10.1007/s00894-004-0186-9
-
Givehchi, A.; Schneider, G. Impact of Descriptor Vector Scaling on the Classification of Drugs and Nondrugs with Artificial Neural Networks J. Mol. Model 2004, 10, 204-211 (Pubitemid 38821256)
-
(2004)
Journal of Molecular Modeling
, vol.10
, Issue.3
, pp. 204-211
-
-
Givehchi, A.1
Schneider, G.2
-
12
-
-
33745331071
-
A simple approach for indexing the oral druglikeness of a compound: Discriminating druglike compounds from nondruglike ones
-
DOI 10.1021/ci050459i
-
Biswas, D.; Roy, S.; Sen, S. A Simple Approach for Indexing the Oral Druglikeness of a Compound: Discriminating Druglike Compounds from Nondruglike Ones J. Chem. Inf. Model 2006, 46, 1394-1401 (Pubitemid 43999183)
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.3
, pp. 1394-1401
-
-
Biswas, D.1
Roy, S.2
Sen, S.3
-
13
-
-
0032572819
-
Can we learn to distinguish between 'drug-like' and 'nondrug-like' molecules?
-
DOI 10.1021/jm970666c
-
Ajay; Walters, W. P.; Murcko, M. A. Can We Learn to Distinguish between "Drug-like" and "Nondrug-like" Molecules? J. Med. Chem. 1998, 41, 3314-3324 (Pubitemid 28406538)
-
(1998)
Journal of Medicinal Chemistry
, vol.41
, Issue.18
, pp. 3314-3324
-
-
Ajay1
Walters, W.P.2
Murcko, M.A.3
-
14
-
-
0033179183
-
Recognizing molecules with drug-like properties
-
DOI 10.1016/S1367-5931(99)80058-1
-
Walters, W. P.; Murcko, A. A.; Murcko, M. A. Recognizing molecules with drug-like properties Curr. Opin. Chem. Biol. 1999, 3 (4) 384-387 (Pubitemid 29376099)
-
(1999)
Current Opinion in Chemical Biology
, vol.3
, Issue.4
, pp. 384-387
-
-
Walters, W.P.1
Murcko, A.2
Murcko, M.A.3
-
15
-
-
79955802830
-
-
eDrugSCAN, an online virtual screening tool, allowing stepwise search for drug-like compounds available at.
-
eDrugSCAN, an online virtual screening tool, allowing stepwise search for drug-like compounds available at http://service.bioinformatik.uni-saarland.de/ edrugscan/.
-
-
-
-
16
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
DOI 10.1021/jm9602928
-
Bemis, G. W.; Murcko, M. A. The Properties of Known Drugs. 1. Molecular Frameworks J. Med. Chem. 1996, 39, 2887-2893 (Pubitemid 26251026)
-
(1996)
Journal of Medicinal Chemistry
, vol.39
, Issue.15
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
17
-
-
0033576605
-
Properties of known drugs. 2. Side chains
-
DOI 10.1021/jm9903996
-
Bemis, G. W.; Murcko, M. A. Properties of Known Drugs. 2. Side Chains J. Med. Chem. 1999, 42, 5095-5099 (Pubitemid 30020260)
-
(1999)
Journal of Medicinal Chemistry
, vol.42
, Issue.25
, pp. 5095-5099
-
-
Bemis, G.W.1
Murcko, M.A.2
-
18
-
-
0033223647
-
Towards Designing Drug-Like Libraries: A Novel Computational Approach for Prediction of Drug Feasibility of Compounds
-
Wang, J.; Ramnarayan, K. Towards Designing Drug-Like Libraries: A Novel Computational Approach for Prediction of Drug Feasibility of Compounds J. Comb. Chem. 1999, 1, 524-533
-
(1999)
J. Comb. Chem.
, vol.1
, pp. 524-533
-
-
Wang, J.1
Ramnarayan, K.2
-
19
-
-
0001376170
-
Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features
-
Wagener, M.; van Geerestein, V. J. Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features J. Chem. Inf. Comput. Sci. 2000, 40, 280-292
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 280-292
-
-
Wagener, M.1
Van Geerestein, V.J.2
-
20
-
-
0030756360
-
Reactive compounds and in vitro false positives in HTS
-
DOI 10.1016/S1359-6446(97)01083-0, PII S1359644697010830
-
Rishton, G. M. Reactive Compounds and in vitro False Positives in HTS Drug Discovery Today 1997, 2, 382-384 (Pubitemid 27368216)
-
(1997)
Drug Discovery Today
, vol.2
, Issue.9
, pp. 382-384
-
-
Rishton, G.M.1
-
21
-
-
68149124133
-
FOG: Fragment Optimized Growth Algorithm for the de Novo Generation of Molecules Occupying Druglike Chemical Space
-
Kutchukian, P. S.; Lou, D.; Shakhnovich, E. I. FOG: Fragment Optimized Growth Algorithm for the de Novo Generation of Molecules Occupying Druglike Chemical Space J. Chem. Inf. Model. 2009, 49 (7) 1630-1642
-
(2009)
J. Chem. Inf. Model.
, vol.49
, Issue.7
, pp. 1630-1642
-
-
Kutchukian, P.S.1
Lou, D.2
Shakhnovich, E.I.3
-
22
-
-
0034320708
-
Improving the Odds in Discriminating "Drug-like" from "Non Drug-like" Compounds
-
Frimurer, T. M.; Bywater, R.; Nærum, L.; Lauritsen, Leif. N.; Brunak, S. Improving the Odds in Discriminating "Drug-like" from "Non Drug-like" Compounds J. Chem. Inf. Comput. Sci. 2000, 40 (6) 1315-1324
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, Issue.6
, pp. 1315-1324
-
-
Frimurer, T.M.1
Bywater, R.2
Nærum, L.3
Lauritsen, Leif.N.4
Brunak, S.5
-
23
-
-
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 (Pubitemid 128611348)
-
(1998)
Journal of Physical Chemistry A
, vol.102
, Issue.21
, pp. 3762-3772
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendoloski, J.J.3
-
24
-
-
0024716284
-
Atomic Physicochemical Parameters for Three Dimensional Structure Directed Quantitative Structure-Activity Relationships. 4. Additional Parameters for Hydrophobic and Dispersive Interactions and Their Application for an Automated Superposition of Certain Naturally Occurring Nucleoside Antibiotics
-
Viswanadhan, V. N.; Ghose, A. K.; Revankar, G. R.; Robins, R. K. Atomic Physicochemical Parameters for Three Dimensional Structure Directed Quantitative Structure-Activity Relationships. 4. Additional Parameters for Hydrophobic and Dispersive Interactions and Their Application for an Automated Superposition of Certain Naturally Occurring Nucleoside Antibiotics J. Chem. Inf. Comput. Sci. 1989, 29, 163-172
-
(1989)
J. Chem. Inf. Comput. Sci.
, vol.29
, pp. 163-172
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Revankar, G.R.3
Robins, R.K.4
-
25
-
-
0001509942
-
Prediction of Physicochemical Parameters by Atomic Contributions
-
Crippen, G. M.; Wildman, S. A. Prediction of Physicochemical Parameters by Atomic Contributions J. Chem. Inf. Comput. Sci. 1999, 39, 868-873
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 868-873
-
-
Crippen, G.M.1
Wildman, S.A.2
-
26
-
-
13844312649
-
ZINC - A free database of commercially available compounds for virtual screening
-
DOI 10.1021/ci049714+
-
Irwin, J. J.; Shoichet, B. K. ZINC-A Free Database of Commercially Available Compounds for Virtual Screening J. Chem. Inf. Model. 2005, 45 (1) 177-182 (Pubitemid 40736970)
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.1
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
27
-
-
33644876210
-
DrugBank: A comprehensive resource for in silico drug discovery and exploration
-
Jan 1; 34 (Database issue).
-
Wishart, D. S.; Knox, C.; Guo, A. C.; Shrivastava, S.; Hassanali, M.; Stothard, P.; Chang, Z.; Woolsey, J. DrugBank: a comprehensive resource for in silico drug discovery and exploration. Nucleic Acids Res. 2006, Jan 1; 34 (Database issue): D668-D672.
-
(2006)
Nucleic Acids Res.
-
-
Wishart, D.S.1
Knox, C.2
Guo, A.C.3
Shrivastava, S.4
Hassanali, M.5
Stothard, P.6
Chang, Z.7
Woolsey, J.8
-
28
-
-
79955794073
-
-
www.chembridge.com.
-
-
-
-
29
-
-
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, 856-864
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 856-864
-
-
Hann, M.M.1
Leach, A.R.2
Harper, G.3
-
30
-
-
0037468884
-
A comparison of physiochemical property profiles of development and marketed oral drugs
-
DOI 10.1021/jm021053p
-
Wenlock, M. C.; Austin, R. P.; Barton, P.; Davis, A. M.; Leeson, P. D. A Comparison of Physiochemical Property Profiles of Development and Marketed Oral Drugs J. Med. Chem. 2003, 46, 1250-1256 (Pubitemid 36428230)
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, Issue.7
, pp. 1250-1256
-
-
Wenlock, M.C.1
Austin, R.P.2
Barton, P.3
Davis, A.M.4
Leeson, P.D.5
-
31
-
-
66149156440
-
Analysis of the Calculated Physicochemical Properties of Respiratory Drugs: Can We Design for Inhaled Drugs Yet?
-
Ritchie, T. J.; Luscombe, C. N.; Macdonald, S. J. F. Analysis of the Calculated Physicochemical Properties of Respiratory Drugs: Can We Design for Inhaled Drugs Yet? J. Chem. Inf. Model. 2009, 49 (4) 1025-1032
-
(2009)
J. Chem. Inf. Model.
, vol.49
, Issue.4
, pp. 1025-1032
-
-
Ritchie, T.J.1
Luscombe, C.N.2
MacDonald, S.J.F.3
-
32
-
-
4644301831
-
Molecular properties that influence oral drug-like behavior
-
Lajiness, M. S.; Vieth, M.; Erickson, J. Molecular properties that influence oral drug-like behavior Curr. Opin. Drug Discovery Dev. 2004, 7, 470-477 (Pubitemid 44383553)
-
(2004)
Current Opinion in Drug Discovery and Development
, vol.7
, Issue.4
, pp. 470-477
-
-
Lajiness, M.S.1
Vieth, M.2
Erickson, J.3
-
33
-
-
0036827075
-
Reoptimization of MDL keys for use in drug discovery
-
DOI 10.1021/ci010132r
-
Durant, J. L.; Leland, B. A.; Henry, D. R.; Nourse, J. G. Reoptimization of MDL Keys for Use in Drug Discovery J. Chem. Inf. Comput. Sci. 2002, 42 (6) 1273-1280 (Pubitemid 35468313)
-
(2002)
Journal of Chemical Information and Computer Sciences
, vol.42
, Issue.6
, pp. 1273-1280
-
-
Durant, J.L.1
Leland, B.A.2
Henry, D.R.3
Nourse, J.G.4
-
34
-
-
84988109729
-
Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
-
Ghose, A. K.; Crippen, G. M. Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity J. Comput. Chem. 1986, 7, 565-577
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 565-577
-
-
Ghose, A.K.1
Crippen, G.M.2
-
35
-
-
0023289451
-
Atomic Physicochemical Parameters for Three-Dimensional-Structure- Directed Quantitative Structure-Activity Relationships. 2. Modeling Dispersive and Hydrophobic Interactions
-
Ghose, A. K.; Crippen, G. M. Atomic Physicochemical Parameters for Three-Dimensional-Structure-Directed Quantitative Structure-Activity Relationships. 2. Modeling Dispersive and Hydrophobic Interactions J. Chem. Inf. Comput. Sci. 1987, 27, 21-35
-
(1987)
J. Chem. Inf. Comput. Sci.
, vol.27
, pp. 21-35
-
-
Ghose, A.K.1
Crippen, G.M.2
-
37
-
-
0025286882
-
Mapping the binding site of the nucleoside transporter protein: A 3D QSAR study
-
DOI 10.1016/0167-4838(90)90271-G
-
Viswanadhan, V. N.; Ghose, A. K.; Weinstein, J. N. Mapping the Binding Site of the Nucleoside Transporter Protein: A 3D-QSAR Study Biochim. Biophys. Acta 1990, 1039 (3) 356-366 (Pubitemid 20216109)
-
(1990)
Biochimica et Biophysica Acta - Protein Structure and Molecular Enzymology
, vol.1039
, Issue.3
, pp. 356-366
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Weinstein, J.N.3
-
38
-
-
13344282748
-
An approach to rapid estimation of relative binding affinities of enzyme inhibitors: Application to peptidomimetic inhibitors of the human immunodeficiency virus type 1 protease
-
DOI 10.1021/jm940778t
-
Viswanadhan, V. N.; Reddy, M. R.; Wlodawer, A.; Varney, M. D.; Weinstein, J. N. An Approach to Rapid Estimation of Relative Binding Affinities of Enzyme Inhibitors: Application to Peptidomimetic Inhibitors of the Human Immunodeficiency Virus Type 1 Protease J. Med. Chem. 1996, 39, 705-712 (Pubitemid 26065823)
-
(1996)
Journal of Medicinal Chemistry
, vol.39
, Issue.3
, pp. 705-712
-
-
Viswanadhan, V.N.1
Rami Reddy, M.2
Wlodawer, A.3
Varney, M.D.4
Weinstein, J.N.5
-
39
-
-
0000433140
-
Prediction of solvation free energies of small organic molecules: Additive-constitutive models based on molecular fingerprints and atomic constants
-
Viswanadhan, V. N.; Ghose, A. K.; Singh, U. C.; Wendoloski, J. J. Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants J. Chem. Inf. Comput. Sci. 1999, 39 (2) 405-412 (Pubitemid 129538933)
-
(1999)
Journal of Chemical Information and Computer Sciences
, vol.39
, Issue.2
, pp. 405-412
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Singh, U.C.3
Wendoloski, J.J.4
-
40
-
-
0001445946
-
Structural mimicry of adenosine by the antitumor agents 4-methoxy- and 4-amino-8-(β-D-ribofuranosylamino)pyrimido-[5,4-d]pyrimidine as viewed by a molecular modeling method
-
Ghose, A. K.; Viswanadhan, V. N.; Sanghvi, Y. S.; Dee Nord, L.; Willis, R. C.; Revankar, G. R.; Robins, R. K. Structural Mimicry of Adenosine by the Antitumor Agents 4-methoxy- and 4-amino-8-(β-D-ribofuranosylamino) pyrimido[5,4-d]pyrimidine as Viewed by a Molecular Modeling Method Proc. Natl. Acad. Sci. 1989, 86, 8242-8246 (Pubitemid 19286035)
-
(1989)
Proceedings of the National Academy of Sciences of the United States of America
, vol.86
, Issue.21
, pp. 8242-8246
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Sanghvi, Y.S.3
Nord, L.D.4
Willis, R.C.5
Revankar, G.R.6
Robins, R.K.7
-
41
-
-
0024510210
-
Analysis of the in vitro antiviral activity of certain ribonucleosides against parainfluenza virus using a novel computer aided receptor modeling procedure
-
DOI 10.1021/jm00124a005
-
Ghose, A. K.; Grippen, G. M.; Revankar, G. R.; McKernan, P. A.; Smee, D. F.; Robins, R. K. Analysis of the in Vitro Antiviral Activity of Certain Ribonucleosides against Parainfluenza Virus Using a Novel Computer Aided Receptor Modeling Procedure J. Med. Chem. 1989, 32, 746-756 (Pubitemid 19100186)
-
(1989)
Journal of Medicinal Chemistry
, vol.32
, Issue.4
, pp. 746-756
-
-
Ghose, A.K.1
Crippen, G.M.2
Revankar, G.R.3
McKernan, P.A.4
Smee, D.F.5
Robins, R.K.6
-
42
-
-
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, 3867-3877
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3867-3877
-
-
Egan, W.J.1
Merz Jr., K.M.2
Baldwin, J.J.3
-
43
-
-
37749011993
-
a prediction and protonation state generation for drug-like molecules
-
a prediction and protonation state generation for drug-like molecules J. Comput. Aided Mol. Des. 2007, 21, 681-691
-
(2007)
J. Comput. Aided Mol. Des.
, vol.21
, pp. 681-691
-
-
Shelley, J.C.1
Cholleti, A.2
Frye, L.L.3
Greenwood, J.R.4
Timlin, M.R.5
Uchimaya, M.6
-
44
-
-
79955862436
-
-
A highly annotated database of approved drugs developed at Jubilant Biosys.
-
A highly annotated database of approved drugs developed at Jubilant Biosys (www.jubilantbiosys.com).
-
-
-
-
45
-
-
0035438391
-
Is There a Difference between Leads and Drugs? A Historical Perspective
-
Oprea, T. I.; 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 (5) 1308-1315
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, Issue.5
, pp. 1308-1315
-
-
Oprea, T.I.1
Davis, A.M.2
Teague, S.J.3
Leeson, P.D.4
-
46
-
-
33947280523
-
Leadlike, druglike or Publike: How different are they?
-
DOI 10.1007/s10822-007-9105-3
-
Oprea, T. I.; Allu, T. K.; Fara, D. C.; Rad, R. F.; Ostopovici, L.; Bologa, C. G. Leadlike, Druglike or Publike: How different are they? J. Comput.-Aided Mol. Des. 2007, 21, 113-119 (Pubitemid 46416670)
-
(2007)
Journal of Computer-aided Molecular Design
, vol.21
, Issue.1-3
, 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
-
47
-
-
49949151887
-
Molecular Diversity in the Context of Leadlikeness: Compound Properties that Enable Effective Biochemical Screening
-
Rishton, G. M. Molecular Diversity in the Context of Leadlikeness: Compound Properties that Enable Effective Biochemical Screening Curr. Opin. Chem. Biol. 2008, 12, 1-12
-
(2008)
Curr. Opin. Chem. Biol.
, vol.12
, pp. 1-12
-
-
Rishton, G.M.1
|