-
1
-
-
0037364162
-
-
van de Waterbeemd, H.; Gifford, E. ADMET In Silico Modelling: Towards Prediction Paradise? Nature Rev. Drug Discovery 2003, 2, 192-204.
-
van de Waterbeemd, H.; Gifford, E. ADMET In Silico Modelling: Towards Prediction Paradise? Nature Rev. Drug Discovery 2003, 2, 192-204.
-
-
-
-
2
-
-
0037404468
-
Selection Criteria for Drug-Like Compounds
-
Muegge, I. Selection Criteria for Drug-Like Compounds. Med. Res. Rev. 2003, 23, 302-321.
-
(2003)
Med. Res. Rev
, vol.23
, pp. 302-321
-
-
Muegge, I.1
-
3
-
-
0032572816
-
A Scoring Scheme for Discriminating between Drugs and Nondrugs
-
Sadowski, J.; Kubinyi, H. A Scoring Scheme for Discriminating between Drugs and Nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
-
(1998)
J. Med. Chem
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
4
-
-
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
-
5
-
-
0037362041
-
Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups
-
Ertl, P. Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups. J. Chem. Inf. Comput. Sci. 2003, 43, 374-380.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 374-380
-
-
Ertl, P.1
-
6
-
-
33846886129
-
Separating Drugs from Nondrugs: A Statistical Approach Using Atom Pair Distributions
-
Hutter, M. C. Separating Drugs from Nondrugs: A Statistical Approach Using Atom Pair Distributions. J. Chem. Inf. Model. 2007, 47, 186-194.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 186-194
-
-
Hutter, M.C.1
-
7
-
-
0032572819
-
-
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.
-
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.
-
-
-
-
8
-
-
0034320708
-
Improving the Odds in Discriminating "Drug-like" from "Non Druglike" Compounds
-
Frimurer, T. M.; Bywater, R.; Naerum, L.; Lauritsen, L. N.; Brunak, S. Improving the Odds in Discriminating "Drug-like" from "Non Druglike" Compounds. J. Chem. Inf. Comput. Sci. 2000, 40, 1315-1324.
-
(2000)
J. Chem. Inf. Comput. Sci
, vol.40
, pp. 1315-1324
-
-
Frimurer, T.M.1
Bywater, R.2
Naerum, L.3
Lauritsen, L.N.4
Brunak, S.5
-
9
-
-
0141994392
-
Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks
-
Murcia-Soler, M.; Pérez-Giménez, F.; García-March, F. J.; Salabert-Salvador, M. T.; Díaz-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
Pérez-Giménez, F.2
García-March, F.J.3
Salabert-Salvador, M.T.4
Díaz-Villanueva, W.5
Castro-Bleda, M.J.6
-
10
-
-
3042580671
-
Impact of Descriptor Vector Scaling on the Classification of Drugs and Nondrugs with Artificial Neural Networks
-
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.
-
(2004)
J. Mol. Model
, vol.10
, pp. 204-211
-
-
Givehchi, A.1
Schneider, G.2
-
11
-
-
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
-
12
-
-
0034784397
-
General Topological Patterns of known Drugs
-
Gálvez, J.; de Julian-Ortiz, J. V.; García-Domenech, R. General Topological Patterns of known Drugs. J. Mol. Graphics Modell. 2001, 20, 84-94.
-
(2001)
J. Mol. Graphics Modell
, vol.20
, pp. 84-94
-
-
Gálvez, J.1
de Julian-Ortiz, J.V.2
García-Domenech, R.3
-
13
-
-
0035913046
-
Discriminating between Drugs and Nondrugs by Prediction of Activity Spectra for Substances (PASS)
-
Anzali, S.; Barnickel, G.; Cezanne, B.; Krug, M.; Filimonov, D.; Poroikov, V. Discriminating between Drugs and Nondrugs by Prediction of Activity Spectra for Substances (PASS). J. Med. Chem. 2001, 44, 2432-2437.
-
(2001)
J. Med. Chem
, vol.44
, pp. 2432-2437
-
-
Anzali, S.1
Barnickel, G.2
Cezanne, B.3
Krug, M.4
Filimonov, D.5
Poroikov, V.6
-
14
-
-
0036682234
-
Descriptors, Physical Properties, and Drug-Likeness
-
Brüstle, M.; Beck, B.; Schindler, T.; King, W.; Mitchell, T.; Clark, T. Descriptors, Physical Properties, and Drug-Likeness. J. Med. Chem. 2002, 45, 3345-3355.
-
(2002)
J. Med. Chem
, vol.45
, pp. 3345-3355
-
-
Brüstle, M.1
Beck, B.2
Schindler, T.3
King, W.4
Mitchell, T.5
Clark, T.6
-
16
-
-
33846856722
-
Measuring CAMD Technique Performance. 2. How "Druglike" Are Drugs? Implications of Random Test Set Selection Exemplified Using Druglikeness Classification Models
-
Good, A. C.; Hermsmeier, M. A. Measuring CAMD Technique Performance. 2. How "Druglike" Are Drugs? Implications of Random Test Set Selection Exemplified Using Druglikeness Classification Models. J. Chem. Inf. Model. 2007, 47, 110-114.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 110-114
-
-
Good, A.C.1
Hermsmeier, M.A.2
-
17
-
-
35248856018
-
A Large Set and a Probablistic Kernel-Based Classifer Significantly Improve Druglikeness Classification
-
Li, Q.; Bender, A.; Pei, J.; Lai, L. A Large Set and a Probablistic Kernel-Based Classifer Significantly Improve Druglikeness Classification. J. Chem. Inf. Model. 2007, 47, 1176-1786.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 1176-1786
-
-
Li, Q.1
Bender, A.2
Pei, J.3
Lai, L.4
-
18
-
-
0345548661
-
Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification
-
Byvatov, E.; Fechner, U.; Sadowski, J.; Schneider, G. Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification. J. Chem. Inf. Comput. Sci. 2003, 43, 1882-1889.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 1882-1889
-
-
Byvatov, E.1
Fechner, U.2
Sadowski, J.3
Schneider, G.4
-
19
-
-
0344254815
-
Drug Discovery Using Support Vector Machines. The Case Studies of Drug-likeness, Agrochemical-likeness, and Enzyme Inhibition Predictions
-
Zernov, V. V.; Balakin, K. V.; Ivaschenko, A. A.; Savchuk, N. P.; Pletnev, I. V. Drug Discovery Using Support Vector Machines. The Case Studies of Drug-likeness, Agrochemical-likeness, and Enzyme Inhibition Predictions. J. Chem. Inf. Comput. Sci. 2003, 43, 2048-2056.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 2048-2056
-
-
Zernov, V.V.1
Balakin, K.V.2
Ivaschenko, A.A.3
Savchuk, N.P.4
Pletnev, I.V.5
-
20
-
-
18344381621
-
Classifying "Drug-likeness" with Kernel-Based Learning Methods
-
Müller, K.-R.; Ratsch, G.; Sonnenburg, S.; Mika, S.; Grimm, M.; Heinrich, N. Classifying "Drug-likeness" with Kernel-Based Learning Methods. J. Chem. Inf. Model. 2005, 45, 249-253.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 249-253
-
-
Müller, K.-R.1
Ratsch, G.2
Sonnenburg, S.3
Mika, S.4
Grimm, M.5
Heinrich, N.6
-
21
-
-
0043126286
-
-
13th ed, Merck & Co, Inc, Whitehouse Station, NJ
-
The Merck Index, 13th ed.; Merck & Co., Inc.: Whitehouse Station, NJ, 2001.
-
(2001)
The Merck Index
-
-
-
22
-
-
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. 1996, 39, 2887-2893.
-
(1996)
J. Med. Chem
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
23
-
-
0033576605
-
Properties of Known Drugs. 2. Side Chains
-
Bemis, G. W.; Murcko, M. A. Properties of Known Drugs. 2. Side Chains. J. Med. Chem. 1999, 42, 5095-5099.
-
(1999)
J. Med. Chem
, vol.42
, pp. 5095-5099
-
-
Bemis, G.W.1
Murcko, M.A.2
-
24
-
-
0032015361
-
Identfication of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms
-
Gillet, V. J.; Willet, P.; Bradsjaw, J. Identfication of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms. J. Chem. Inf. Comput. Sci. 1998, 38, 165-179.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 165-179
-
-
Gillet, V.J.1
Willet, P.2
Bradsjaw, J.3
-
25
-
-
0037835538
-
Multiactivity Substructures by Mining Databases of Drug-Like Compounds
-
Sheridan, R. P. Finding Multiactivity Substructures by Mining Databases of Drug-Like Compounds. J. Chem. Inf. Comput. Sci. 2003, 43, 1037-1050.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 1037-1050
-
-
Sheridan, R.1
Finding, P.2
-
26
-
-
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. 2001, 44, 1841-1846.
-
(2001)
J. Med. Chem
, vol.44
, pp. 1841-1846
-
-
Muegge, I.1
Heald, S.L.2
Brittelli, D.3
-
27
-
-
0035416113
-
Visual and Computational Analysis of Structure-Activity Relationships in High-Throughput Screening Data
-
Gedeck, P.; Willet, P. Visual and Computational Analysis of Structure-Activity Relationships in High-Throughput Screening Data. Curr. Opin. Chem. Biol. 2001, 5, 389-395.
-
(2001)
Curr. Opin. Chem. Biol
, vol.5
, pp. 389-395
-
-
Gedeck, P.1
Willet, P.2
-
28
-
-
0031024171
-
-
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.
-
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.
-
-
-
-
29
-
-
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, 251-264.
-
(2000)
J. Comput.-Aided Mol. Des
, vol.14
, pp. 251-264
-
-
Oprea, T.I.1
-
30
-
-
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.; Wendoloski, 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. 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
-
31
-
-
0033194752
-
Strategic Pooling of Compounds for High-Throughput Screening
-
Hann, M.; Hudson, B.; Lewell, X.; Lifely, R.; Miller, L.; Ramsden, N. Strategic Pooling of Compounds for High-Throughput Screening. J. Chem. Inf. Comput. Sci. 1999, 39, 897-902.
-
(1999)
J. Chem. Inf. Comput. Sci
, vol.39
, pp. 897-902
-
-
Hann, M.1
Hudson, B.2
Lewell, X.3
Lifely, R.4
Miller, L.5
Ramsden, N.6
-
32
-
-
0032232145
-
-
Flower, D. R. DISSIM: A Program for the Analysis of Chemical Diversity. J. Mol. Graphics Modell. 1998, 16, 239-253.
-
Flower, D. R. DISSIM: A Program for the Analysis of Chemical Diversity. J. Mol. Graphics Modell. 1998, 16, 239-253.
-
-
-
-
33
-
-
0033218386
-
Structural Features for Toxic Chemicals for Specific Toxicity
-
Wang, J.; Lai, L.; Tang, Y. Structural Features for Toxic Chemicals for Specific Toxicity. J. Chem. Inf. Comput. Sci. 1999, 39, 1173-1189.
-
(1999)
J. Chem. Inf. Comput. Sci
, vol.39
, pp. 1173-1189
-
-
Wang, J.1
Lai, L.2
Tang, Y.3
-
34
-
-
85192505386
-
-
Andres, C.; Hutter, M. C. CNS Permeability of Drugs Predicted by a Decision Tree. QSAR Comb. Sci. 2006, 25, 205-309.
-
Andres, C.; Hutter, M. C. CNS Permeability of Drugs Predicted by a Decision Tree. QSAR Comb. Sci. 2006, 25, 205-309.
-
-
-
-
35
-
-
33745147614
-
Determination of hERG Channel Blcokers Using a Decision Tree
-
Gepp, M. M.; Hutter, M. C. Determination of hERG Channel Blcokers Using a Decision Tree. Bioorg. Med. Chem. 2006, 14, 5325-5332.
-
(2006)
Bioorg. Med. Chem
, vol.14
, pp. 5325-5332
-
-
Gepp, M.M.1
Hutter, M.C.2
-
39
-
-
42149153248
-
-
Banck, M, Bresciani, F, Bréfort, J, Clark, A, Corkery, J, Favre-Nicolin, V, Fontaine, F, Gillies, M, Gillilan, R, Goldman, B, Hassinen, T, Herger, B, Hutchison, G, Kebekus, S, Kruus, E, Leitl, E, Mathog, D, Morley, C, Murray-Rust, P, Nicholls, A, Patchkovskii, S, Reith, S, Richard, L, Sayle, R, Shah, A, Stahl, M, Tolbert, B, Walters, P, Wolinski, P, Wegner, J. Open Babel, version 1.100.2, accessed Sep 5, 2005
-
Banck, M.; Bresciani, F.; Bréfort, J.; Clark, A.; Corkery, J.; Favre-Nicolin, V.; Fontaine, F.; Gillies, M.; Gillilan, R.; Goldman, B.; Hassinen, T.; Herger, B.; Hutchison, G.; Kebekus, S.; Kruus, E.; Leitl, E.; Mathog, D.; Morley, C.; Murray-Rust, P.; Nicholls, A.; Patchkovskii, S.; Reith, S.; Richard, L.; Sayle, R.; Shah, A.; Stahl, M.; Tolbert, B.; Walters, P.; Wolinski, P.; Wegner, J. Open Babel, version 1.100.2. http://openbabel.sourceforge.net (accessed Sep 5, 2005).
-
-
-
-
40
-
-
0033820007
-
Calculating Partition Coefficient by Atom-Additive Method
-
Wang, R.; Gao, Y.; Lai, L. Calculating Partition Coefficient by Atom-Additive Method. Perspect. Drug Discovery Des. 2000, 19, 47-66.
-
(2000)
Perspect. Drug Discovery Des
, vol.19
, pp. 47-66
-
-
Wang, R.1
Gao, Y.2
Lai, L.3
-
41
-
-
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 Occuring Nucleoside Antibiotics
-
Viswanadhan, V. N.; Ghose, A. K.; Rebankar, 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 Occuring 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
Rebankar, G.R.3
Robins, R.K.4
-
42
-
-
5344244908
-
Chemical Similarity Searching
-
Willet, P.; Barnard, J. M.; Downs, G. M. Chemical Similarity Searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 983-996
-
-
Willet, P.1
Barnard, J.M.2
Downs, G.M.3
-
43
-
-
0030756360
-
Reactive Compounds and in vitro False Positives in HTS
-
Rishton, G. M. Reactive Compounds and in vitro False Positives in HTS. Drug Discovery Today 1997, 2, 384-386.
-
(1997)
Drug Discovery Today
, vol.2
, pp. 384-386
-
-
Rishton, G.M.1
-
44
-
-
0842341771
-
The Development and Use of Quantum-Mechanical Molecular-Model: 76. AM1-A new General-Purpose Quantum-Mechanical Molecular-Model
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. The Development and Use of Quantum-Mechanical Molecular-Model: 76. AM1-A new General-Purpose Quantum-Mechanical Molecular-Model. J. Am. Chem. Soc. 1985, 107, 3902-3909.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
45
-
-
42149104996
-
-
Rauhut, G, Alex, A, Chandrasekhar, J, Steinke, T, Sauer, W, Beck, B, Hutter, M, Gedeck, P, Clark, T. VAMP, version 6.5; Oxford Molecular: Erlangen, Germany, 1997
-
Rauhut, G.; Alex, A.; Chandrasekhar, J.; Steinke, T.; Sauer, W.; Beck, B.; Hutter, M.; Gedeck, P.; Clark, T. VAMP, version 6.5; Oxford Molecular: Erlangen, Germany, 1997.
-
-
-
-
46
-
-
84988122931
-
An Algorithm for the Localization of Transition-States
-
Baker, J. An Algorithm for the Localization of Transition-States. J. Comput. Chem. 1986, 7, 385-395.
-
(1986)
J. Comput. Chem
, vol.7
, pp. 385-395
-
-
Baker, J.1
-
47
-
-
42149172558
-
-
Dimitriadou, E, Kurt Hornik, K, Leisch, F, Meyer, D, Weingessel, W. el071, version 1.5-13, accessed Jan 7, 2006
-
Dimitriadou, E.; Kurt Hornik, K.; Leisch, F.; Meyer, D.; Weingessel, W. el071, version 1.5-13. http://cran.r-project.org (accessed Jan 7, 2006).
-
-
-
-
48
-
-
42149106796
-
-
Bates, D, Chambers, J, Dalgaard, P, Falcon, S, Gentleman, R, Hornik, K, Iacus, S, Ihaka, R, Leisch, F, Lumley, T, Maechler, M, Murdoch, D, Murrell, P, Plummer, M, Ripley, B, Sarkar, D, Temple Lang, D, Tierney, L, Urbanek, S. R. version 2.3.1, accessed Jan 7, 2006
-
Bates, D.; Chambers, J.; Dalgaard, P.; Falcon, S.; Gentleman, R.; Hornik, K.; Iacus, S.; Ihaka, R.; Leisch, F.; Lumley, T.; Maechler, M.; Murdoch, D.; Murrell, P.; Plummer, M.; Ripley, B.; Sarkar, D.; Temple Lang, D.; Tierney, L.; Urbanek, S. R. version 2.3.1. http://cran.r-project.org (accessed Jan 7, 2006).
-
-
-
-
49
-
-
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. Principles Med. Chem. 2000, 10, 15-30.
-
(2000)
Meth. Principles Med. Chem
, vol.10
, pp. 15-30
-
-
Walters, W.P.1
Murcko, M.A.2
-
50
-
-
0032714220
-
Polar Molecular Surface as a Dominating Determinant for Oral Absorption and Brain Penetration of Drugs
-
Kelder, J.; Grootenhuis, P. D. J.; Bayada, D. M.; Delbressine, L. P. C.; Ploemen, J.-P. Polar Molecular Surface as a Dominating Determinant for Oral Absorption and Brain Penetration of Drugs. Pharm. Res. 1999, 16, 1514-5119.
-
(1999)
Pharm. Res
, vol.16
, pp. 1514-5119
-
-
Kelder, J.1
Grootenhuis, P.D.J.2
Bayada, D.M.3
Delbressine, L.P.C.4
Ploemen, J.-P.5
-
51
-
-
23844520095
-
A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database
-
Zheng, S.; Luo, X.; Chen, G.; Zhu, W.; Shen, J.; Chen, K.; Jiang, H. A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database. J. Chem. Inf. Model. 2005, 45, 856-862.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 856-862
-
-
Zheng, S.1
Luo, X.2
Chen, G.3
Zhu, W.4
Shen, J.5
Chen, K.6
Jiang, H.7
-
52
-
-
85135599486
-
-
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, 113-119.
-
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, 113-119.
-
-
-
-
53
-
-
33750321101
-
Comparative QSAR- and Fragments Distribution Analysis of Drugs, Druglikes, Metabolic Substances, and Antimicrobial Compounds
-
Karakoc, E.; Shinalp, S. C.; Cherkasov, A. Comparative QSAR- and Fragments Distribution Analysis of Drugs, Druglikes, Metabolic Substances, and Antimicrobial Compounds. J. Chem. Inf. Model. 2006, 46, 2167-2182.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 2167-2182
-
-
Karakoc, E.1
Shinalp, S.C.2
Cherkasov, A.3
-
54
-
-
0034461768
-
Drug-like Properties and the Causes of poor Solublity and poor Permeability
-
Lipinski, C. A. Drug-like Properties and the Causes of poor Solublity and poor Permeability. J. Pharmacol. Toxicol. Methods 2000, 44, 235-249.
-
(2000)
J. Pharmacol. Toxicol. Methods
, vol.44
, pp. 235-249
-
-
Lipinski, C.A.1
-
55
-
-
84962449841
-
The Size of Molecules
-
Meyer, A. Y. The Size of Molecules. Chem. Soc. Rev. 1986, 15, 449-475.
-
(1986)
Chem. Soc. Rev
, vol.15
, pp. 449-475
-
-
Meyer, A.Y.1
-
56
-
-
0348050202
-
Using Theoretical Descriptors in Quantitative Structure-Property Relationships: Some Distribution Equilibria
-
Cronce, D. T.; Famini, G. R.; De Soto, J. A.; Wilson, L. Y. Using Theoretical Descriptors in Quantitative Structure-Property Relationships: Some Distribution Equilibria. J. Chem. Soc., Perkin Trans. 2 1998, 1293-1301.
-
(1998)
J. Chem. Soc., Perkin Trans. 2
, pp. 1293-1301
-
-
Cronce, D.T.1
Famini, G.R.2
De Soto, J.A.3
Wilson, L.Y.4
-
57
-
-
0001728108
-
Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neuronal Network
-
Breindl, A.; Beck, B.; Clark, T.; Glen, R. C. Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neuronal Network. J. Mol. Model. 1997, 3, 142-155.
-
(1997)
J. Mol. Model
, vol.3
, pp. 142-155
-
-
Breindl, A.1
Beck, B.2
Clark, T.3
Glen, R.C.4
-
58
-
-
0001669370
-
A New, Fast Approach to Electrostatic Potential Derived Atomic Charges from Semiempirical Methods
-
Beck, B.; Glen, R. C.; Clark, T. VESPA: A New, Fast Approach to Electrostatic Potential Derived Atomic Charges from Semiempirical Methods. J. Comput. Chem. 1997, 18, 744-756.
-
(1997)
J. Comput. Chem
, vol.18
, pp. 744-756
-
-
Beck, B.1
Glen, R.C.2
Clark3
VESPA, T.4
-
59
-
-
0034609833
-
Fast Calculation of Molecular 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 Surface Area as a Sum of Fragment Based Contributions and its Application to the Prediction of Drug Transport Properties. J. Med. Chem. 2000, 43, 3714-3717.
-
(2000)
J. Med. Chem
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
-
61
-
-
18144404059
-
Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics
-
Katritzky, A. R.; Mu, L.; Lobanov, V. S.; Karelson, M. Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics. J. Phys. Chem. 1996, 100, 10400-10407.
-
(1996)
J. Phys. Chem
, vol.100
, pp. 10400-10407
-
-
Katritzky, A.R.1
Mu, L.2
Lobanov, V.S.3
Karelson, M.4
-
62
-
-
0001927809
-
Quantum Chemical Parameters in Correlation Analysis of Gas-Liquid Chromatographic Retention Indices of Amines. 2. Topological Electronic Index
-
Osmialowski, K.; Halkiewicz, J.; Kaliszan, R. Quantum Chemical Parameters in Correlation Analysis of Gas-Liquid Chromatographic Retention Indices of Amines. 2. Topological Electronic Index. J. Chromatogr., A 1986, 361, 63-69.
-
(1986)
J. Chromatogr., A
, vol.361
, pp. 63-69
-
-
Osmialowski, K.1
Halkiewicz, J.2
Kaliszan, R.3
-
63
-
-
84988110363
-
Molecular Mechanics and Molecular Shape. V. On the Computation of the Bare Surface Area of Molecules
-
Meyer, Y. A. Molecular Mechanics and Molecular Shape. V. On the Computation of the Bare Surface Area of Molecules. J. Comput. Chem. 1988, 9, 18-24.
-
(1988)
J. Comput. Chem
, vol.9
, pp. 18-24
-
-
Meyer, Y.A.1
-
64
-
-
0034608316
-
Predicting Drug Solubility from Monte Carlo Simulations
-
Jorgensen, W. L.; Duffy, E. M. Predicting Drug Solubility from Monte Carlo Simulations. Bioorg. Med. Chem. Lett. 2000, 10, 1155-1158.
-
(2000)
Bioorg. Med. Chem. Lett
, vol.10
, pp. 1155-1158
-
-
Jorgensen, W.L.1
Duffy, E.M.2
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