-
1
-
-
1642357706
-
-
Jorgensen WL. The many roles of computation in drug discovery. Science. 2004; 303: 1813-1818. [doi:10.1126/science.1096361]
-
Jorgensen WL. The many roles of computation in drug discovery. Science. 2004; 303: 1813-1818. [doi:10.1126/science.1096361]
-
-
-
-
2
-
-
0030828787
-
QSAR and 3D QSAR in drug design Part 2: Applications and problems
-
and references cited therein, doi:10.1016/S1359-6446(97)01084-2
-
Kubinyi H. QSAR and 3D QSAR in drug design Part 2: applications and problems. Drug Discov Today. 1997; 2: 538-546 and references cited therein. [doi:10.1016/S1359-6446(97)01084-2]
-
(1997)
Drug Discov Today
, vol.2
, pp. 538-546
-
-
Kubinyi, H.1
-
3
-
-
0142026020
-
Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
-
doi:10.1897/01-171
-
Perkins R, Fang H, Tong W, Welsh WJ. Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology. Environ Toxicol Chem. 2003; 22: 1666-1679. [doi:10.1897/01-171]
-
(2003)
Environ Toxicol Chem
, vol.22
, pp. 1666-1679
-
-
Perkins, R.1
Fang, H.2
Tong, W.3
Welsh, W.J.4
-
4
-
-
8844263008
-
Docking and scoring in virtual screening for drug discovery: Methods and applications
-
doi:10.1038/nrd1549
-
Kitchen DB, Decornez H, Furr JR, Bajorath J. Docking and scoring in virtual screening for drug discovery: methods and applications. Nature Rev Drug Discov. 2004; 3: 935-949. [doi:10.1038/nrd1549]
-
(2004)
Nature Rev Drug Discov
, vol.3
, pp. 935-949
-
-
Kitchen, D.B.1
Decornez, H.2
Furr, J.R.3
Bajorath, J.4
-
5
-
-
0034959530
-
Large-scale virtual screening for discovering leads in the postgenomic era
-
Waszkowycz B, Perkins TDJ, Sykes RA, Li J. Large-scale virtual screening for discovering leads in the postgenomic era. IBM Syst J. 2001; 40: 360-376.
-
(2001)
IBM Syst J
, vol.40
, pp. 360-376
-
-
Waszkowycz, B.1
Perkins, T.D.J.2
Sykes, R.A.3
Li, J.4
-
6
-
-
3242813635
-
Utility of homology models in the drug discovery process
-
doi:10.1016/S1359-6446(04)03196-4
-
Hillisch A, Pineda LF, Hilgenfeld R. Utility of homology models in the drug discovery process. Drug Discov Today. 2004; 9: 659-669. [doi:10.1016/S1359-6446(04)03196-4]
-
(2004)
Drug Discov Today
, vol.9
, pp. 659-669
-
-
Hillisch, A.1
Pineda, L.F.2
Hilgenfeld, R.3
-
7
-
-
0035986794
-
Application of topological descriptors in QSAR and drug design: History and new trends
-
doi:10.2174/1568005024605909
-
Gozalbes R, Doucet JP, Derouin F. Application of topological descriptors in QSAR and drug design: history and new trends. Curr Drug Targets Infect Disord. 2002; 2: 93-102. [doi:10.2174/1568005024605909]
-
(2002)
Curr Drug Targets Infect Disord
, vol.2
, pp. 93-102
-
-
Gozalbes, R.1
Doucet, J.P.2
Derouin, F.3
-
8
-
-
15944370788
-
The matrix expression, topological index and atomic attribute of molecular topological structure
-
Hu Q-N, Liang Y-Z, Fang K-T. The matrix expression, topological index and atomic attribute of molecular topological structure. J Data Science. 2003; 1: 361-389.
-
(2003)
J Data Science
, vol.1
, pp. 361-389
-
-
Hu, Q.-N.1
Liang, Y.-Z.2
Fang, K.-T.3
-
9
-
-
16644369555
-
In silico approaches for predicting ADME properties of drugs
-
doi:10.2133/dmpk.19.327
-
Yamashita F, Hashida M. In silico approaches for predicting ADME properties of drugs. Drug Metab Pharmacokinet. 2004; 19: 327-338. [doi:10.2133/dmpk.19.327]
-
(2004)
Drug Metab Pharmacokinet
, vol.19
, pp. 327-338
-
-
Yamashita, F.1
Hashida, M.2
-
10
-
-
0042355457
-
In silico prediction of drug toxicity
-
doi:10.1023/A:1025361621494
-
Dearden JC. In silico prediction of drug toxicity. J Comput Aided Mol Des. 2003; 17: 119-127. [doi:10.1023/A:1025361621494]
-
(2003)
J Comput Aided Mol Des
, vol.17
, pp. 119-127
-
-
Dearden, J.C.1
-
11
-
-
0034902212
-
Application of In silico approaches to predicting drug-drug interactions
-
doi:10.1016/S1056-8719(01)00119-8
-
Ekins S, Wrighton SA. Application of In silico approaches to predicting drug-drug interactions. J Pharmacol Toxicol Methods. 2001; 45: 65-69. [doi:10.1016/S1056-8719(01)00119-8]
-
(2001)
J Pharmacol Toxicol Methods
, vol.45
, pp. 65-69
-
-
Ekins, S.1
Wrighton, S.A.2
-
12
-
-
0037404468
-
-
Muegge I. Selection criteria for drug-like compounds. Med Res Rev. 2003; 23: 302-321. [doi:10.1002/med.10041]
-
Muegge I. Selection criteria for drug-like compounds. Med Res Rev. 2003; 23: 302-321. [doi:10.1002/med.10041]
-
-
-
-
13
-
-
2942555037
-
Applying data mining techniques to library design, lead generation and lead optimization
-
doi:10.1016/j.cbpa.2004.04.005
-
Weaver DC. Applying data mining techniques to library design, lead generation and lead optimization. Curr Opin Chem Biol. 2004; 8: 264-270. [doi:10.1016/j.cbpa.2004.04.005]
-
(2004)
Curr Opin Chem Biol
, vol.8
, pp. 264-270
-
-
Weaver, D.C.1
-
14
-
-
17844411481
-
Feature selection in quantitative structure-activity relationships
-
Walters WP, Goldman BB. Feature selection in quantitative structure-activity relationships. Curr Opin Drug Discov Devel. 2005; 8: 329-333.
-
(2005)
Curr Opin Drug Discov Devel
, vol.8
, pp. 329-333
-
-
Walters, W.P.1
Goldman, B.B.2
-
15
-
-
1242271305
-
Molecular recognition: The fragment approach in lead generation
-
doi:10.1016/S1359-6446(03) 03007-1
-
Fattori D. Molecular recognition: the fragment approach in lead generation. Drug Discov Today. 2004; 9: 229-238. [doi:10.1016/S1359-6446(03) 03007-1]
-
(2004)
Drug Discov Today
, vol.9
, pp. 229-238
-
-
Fattori, D.1
-
16
-
-
18044384227
-
About supramolecular assemblies of pi-conjugated systems. Chem Rev
-
doi:10.1021/cr030070z
-
Hoeben FJ, Jonkheijm P, Meijer EW, Schenning AP. About supramolecular assemblies of pi-conjugated systems. Chem Rev. 2005; 105: 1491-1546. [doi:10.1021/cr030070z]
-
(2005)
, vol.105
, pp. 1491-1546
-
-
Hoeben, F.J.1
Jonkheijm, P.2
Meijer, E.W.3
Schenning, A.P.4
-
18
-
-
33947485697
-
A mathematical approach to structure-activity studies
-
doi:10.1021/jm00334a001
-
Free S M Jr, Wilson JW. A mathematical approach to structure-activity studies. J Med Chem. 1964; 7: 395-399. [doi:10.1021/jm00334a001]
-
(1964)
J Med Chem
, vol.7
, pp. 395-399
-
-
Free Jr, S.M.1
Wilson, J.W.2
-
19
-
-
0003780442
-
-
Hansch C, Sammes Taylor JB, Ramsden CA, editors, London: Pergamon Press
-
Hansch C, Sammes PG, Taylor JB, Ramsden CA, editors. In: Comprehensive medicinal chemistry: The rational design, mechanistic study and therapeutic application of chemical compounds. Volume 4, London: Pergamon Press, 1990.
-
(1990)
Comprehensive medicinal chemistry: The rational design, mechanistic study and therapeutic application of chemical compounds
, vol.4
-
-
-
23
-
-
0023730309
-
A comprehensive method for determining hydrophobicity constants by reversed-phase high-performance liquid chromatography
-
doi:10.1021/jm00118a010
-
Minick DJ, Frenz JH, Patrick MA, Brent DA. A comprehensive method for determining hydrophobicity constants by reversed-phase high-performance liquid chromatography. J Med Chem. 1988; 31: 1923-1933. [doi:10.1021/jm00118a010]
-
(1988)
J Med Chem
, vol.31
, pp. 1923-1933
-
-
Minick, D.J.1
Frenz, J.H.2
Patrick, M.A.3
Brent, D.A.4
-
25
-
-
0018607849
-
The hydrophobic fragmental constants; an extension to a 1000 data point set
-
Rekker RF, De Kort HM. The hydrophobic fragmental constants; an extension to a 1000 data point set. Eur J Med Chem-Chim Ther. 1979; 14: 479-488.
-
(1979)
Eur J Med Chem-Chim Ther
, vol.14
, pp. 479-488
-
-
Rekker, R.F.1
De Kort, H.M.2
-
26
-
-
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
-
and references cited therein, doi:10.1021/ci00063a006
-
Viswanadhan VN, Ghose AK, Revankar GR, Robins RK. 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 and references cited therein. [doi:10.1021/ci00063a006]
-
(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
-
27
-
-
84986525867
-
Atom based parameterization for a conformationally dependent hydrophobic index
-
doi:10.1002/jcc.540120605
-
Kantola A, Villar HO, Loew GH. Atom based parameterization for a conformationally dependent hydrophobic index. J Comput Chem. 1991;12:681-689. [doi:10.1002/jcc.540120605]
-
(1991)
J Comput Chem
, vol.12
, pp. 681-689
-
-
Kantola, A.1
Villar, H.O.2
Loew, G.H.3
-
28
-
-
84986431791
-
Calculation of partition coefficients by the charge density method
-
doi:10.1002/jcc.540020204
-
Klopman G, Iroff LD. Calculation of partition coefficients by the charge density method. J Comput Chem 1981; 2: 157-160. [doi:10.1002/jcc.540020204]
-
(1981)
J Comput Chem
, vol.2
, pp. 157-160
-
-
Klopman, G.1
Iroff, L.D.2
-
29
-
-
0017074415
-
-
Hopfinger AJ, Battershell RD. Application of SCAP to drug design. 1. Prediction of octanol-water partition coefficients using solvent-dependent conformational analyses. J Med Chem 1976; 19: 569-573. [doi:10.1021/jm00227a001]
-
Hopfinger AJ, Battershell RD. Application of SCAP to drug design. 1. Prediction of octanol-water partition coefficients using solvent-dependent conformational analyses. J Med Chem 1976; 19: 569-573. [doi:10.1021/jm00227a001]
-
-
-
-
32
-
-
24544469216
-
-
oct from structures. Chem Rev. 1993; 93: 1281-1306. [doi:10.1021/cr00020a001]
-
oct from structures. Chem Rev. 1993; 93: 1281-1306. [doi:10.1021/cr00020a001]
-
-
-
-
33
-
-
7444258512
-
Application of ALOGPS 2.1 to predict logD distribution coefficient for Pfizer proprietary compounds
-
and references cited therein, doi:10.1021/jm049509l
-
Tetko IV, Poda GI. Application of ALOGPS 2.1 to predict logD distribution coefficient for Pfizer proprietary compounds. J Med Chem 2004; 47: 5601-5604 and references cited therein. [doi:10.1021/jm049509l]
-
(2004)
J Med Chem
, vol.47
, pp. 5601-5604
-
-
Tetko, I.V.1
Poda, G.I.2
-
36
-
-
0035438399
-
-
Beger RD, Buzatu DA, Wilkes JG, Lay JO Jr. (13)C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroids binding the aromatase enzyme. J Chem Inf Comput Sci. 2001; 41: 1360-1366. [doi:10.1021/ci010285e]
-
Beger RD, Buzatu DA, Wilkes JG, Lay JO Jr. (13)C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroids binding the aromatase enzyme. J Chem Inf Comput Sci. 2001; 41: 1360-1366. [doi:10.1021/ci010285e]
-
-
-
-
37
-
-
0000910008
-
-
Ariens EJ, editor, NewYork: Acadmic Press
-
Ariens EJ, editor. In: Drug Design. Volume 7. NewYork: Acadmic Press, 1976: 165-207.
-
(1976)
Drug Design
, vol.7
, pp. 165-207
-
-
-
38
-
-
0001076720
-
Steric effects. 7. Additional V constants. J Org Chem
-
doi:10.1021/jo00874a035
-
Charton M. Steric effects. 7. Additional V constants. J Org Chem. 1976; 41: 2217-2220. [doi:10.1021/jo00874a035]
-
(1976)
, vol.41
, pp. 2217-2220
-
-
Charton, M.1
-
39
-
-
0004970287
-
Importance of van der Waals Volume in QSAR studies for Drugs
-
Gupta SP, Prabhakar YS. Importance of van der Waals Volume in QSAR studies for Drugs. J Sci Ind Res. 1985; 44: 189-198.
-
(1985)
J Sci Ind Res
, vol.44
, pp. 189-198
-
-
Gupta, S.P.1
Prabhakar, Y.S.2
-
40
-
-
0025248402
-
Molecular modeling software and methods for medicinal chemistry
-
doi:10.1021/jm00165a001
-
Cohen NC, Blaney JM, Humblet C, Gund P, Barry DC. Molecular modeling software and methods for medicinal chemistry. J Med Chem. 1990; 33: 883-894. [doi:10.1021/jm00165a001]
-
(1990)
J Med Chem
, vol.33
, pp. 883-894
-
-
Cohen, N.C.1
Blaney, J.M.2
Humblet, C.3
Gund, P.4
Barry, D.C.5
-
41
-
-
0004244395
-
-
John Wiley & Sons, Inc, doi:10.1002/0471220655
-
Young DC. Computational chemistry (online book). John Wiley & Sons, Inc. 2002: 19-41; www.interscience.wiley.com. [doi:10.1002/0471220655]
-
(2002)
Computational chemistry (online book)
, pp. 19-41
-
-
Young, D.C.1
-
42
-
-
36549094943
-
Gaussian-1 theory: A general procedure for prediction of molecular energies
-
doi:10.1063/1.456415
-
Pople JA, Head-Gordon M, Fox DJ, Raghavachari K, Curtiss LA. Gaussian-1 theory: a general procedure for prediction of molecular energies. J Chem Phys. 1989; 90: 5622-5629. [doi:10.1063/1.456415]
-
(1989)
J Chem Phys
, vol.90
, pp. 5622-5629
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtiss, L.A.5
-
43
-
-
84893169025
-
The general atomic and molecular electronic structure system
-
doi:10.1002/jcc.540141112
-
Schmidt MW, Baldridge KK, Boatz, JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA Jr. The general atomic and molecular electronic structure system. J Comput Chem. 1993; 14: 1347-1363. [doi:10.1002/jcc.540141112]
-
(1993)
J Comput Chem
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery Jr., J.A.13
-
44
-
-
0029633186
-
AMBER, a computer program for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to elucidate the structures and energies of molecules
-
doi:10.1016/0010-4655(95)00041-D
-
Pearlman DA, Case DA, Caldwell JW, Ross WR, Cheatham TE, DeBolt S, Ferguson D, Seibel G, Kollman P. AMBER, a computer program for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to elucidate the structures and energies of molecules. Comp Phys Commun. 1995; 91: 1-41. [doi:10.1016/0010-4655(95)00041-D]
-
(1995)
Comp Phys Commun
, vol.91
, pp. 1-41
-
-
Pearlman, D.A.1
Case, D.A.2
Caldwell, J.W.3
Ross, W.R.4
Cheatham, T.E.5
DeBolt, S.6
Ferguson, D.7
Seibel, G.8
Kollman, P.9
-
45
-
-
23444454552
-
-
Case DA, Cheatham TE III, Darden T, Gohlke H, Luo R, Merz Jr. KM, Onufriev A, Simmerling C, Wang B, Woods RJ. The Amber biomolecular simulation programs. J Comput Chem 2005; 26: 1668-1688. [doi:10.1002/jcc.20290]
-
Case DA, Cheatham TE III, Darden T, Gohlke H, Luo R, Merz Jr. KM, Onufriev A, Simmerling C, Wang B, Woods RJ. The Amber biomolecular simulation programs. J Comput Chem 2005; 26: 1668-1688. [doi:10.1002/jcc.20290]
-
-
-
-
46
-
-
0037571112
-
-
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J Comput Chem. 1996; 17: 490-519 and references cited therein. [doi:10.1002/(SICI)1096-987X(199604)17:5/ 6〈490::AID-JCC1〉3.0.CO;2-P]
-
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J Comput Chem. 1996; 17: 490-519 and references cited therein. [doi:10.1002/(SICI)1096-987X(199604)17:5/ 6〈490::AID-JCC1〉3.0.CO;2-P]
-
-
-
-
47
-
-
0001728908
-
Quantum-chemical descriptors in QSAR/QSPR studies
-
and references cited herein, doi:10.1021/cr950202r
-
Karelson M, Lobanov VS, Katritzky AR. Quantum-chemical descriptors in QSAR/QSPR studies. Chem Rev. 1996; 96: 1027-1043 and references cited herein. [doi:10.1021/cr950202r]
-
(1996)
Chem Rev
, vol.96
, pp. 1027-1043
-
-
Karelson, M.1
Lobanov, V.S.2
Katritzky, A.R.3
-
48
-
-
0001219776
-
A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons
-
Hosoya, H. A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons. Bull Chem Soc Japan. 1971; 44: 2332-2339.
-
(1971)
Bull Chem Soc Japan
, vol.44
, pp. 2332-2339
-
-
Hosoya, H.1
-
51
-
-
46249127197
-
-
Basak SC, Harriss DK, Magnuson VR. POLLY, University of Minnesota: Duluth, MN, 1988.
-
Basak SC, Harriss DK, Magnuson VR. POLLY, University of Minnesota: Duluth, MN, 1988.
-
-
-
-
52
-
-
84864941093
-
-
Molconn-Z, ver. 2.07, eduSoft Lc, a Virginia Corporation, Ashland, VA 23005 USA;
-
Molconn-Z, ver. 2.07, eduSoft Lc, a Virginia Corporation, Ashland, VA 23005 USA; www.edusoft-lc.com.
-
-
-
-
53
-
-
0002519128
-
Spectral moments of the edge adjacency matrix in molecular graphs. 3. Molecules containing cycles
-
and references cited therein, doi:10.1021/ci970030u
-
Estrada E. Spectral moments of the edge adjacency matrix in molecular graphs. 3. Molecules containing cycles. J Chem Inf Comput Sci. 1998; 38: 23-27 and references cited therein. [doi:10.1021/ci970030u]
-
(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 23-27
-
-
Estrada, E.1
-
54
-
-
0001706143
-
Modeling diamagnetic and magnetooptic properties of organic compounds with the TOSS-MODE approach
-
Comput Sci, doi:10.1021/ci000041e
-
Estrada E, Gutierrez Y, González H. Modeling diamagnetic and magnetooptic properties of organic compounds with the TOSS-MODE approach. J Chem Inf Comput Sci. 2000; 40: 1386-1399. [doi:10.1021/ci000041e]
-
(2000)
J Chem Inf
, vol.40
, pp. 1386-1399
-
-
Estrada, E.1
Gutierrez, Y.2
González, H.3
-
55
-
-
0003772089
-
-
University of Florida, Gainesville, FL
-
Katritzky AR, Lobnov V, Karelson M. CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) 1994, University of Florida, Gainesville, FL. www.codessa-pro.com.
-
(1994)
CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis)
-
-
Katritzky, A.R.1
Lobnov, V.2
Karelson, M.3
-
56
-
-
0035324933
-
CODESSA-based theoretical QSPR model for hydantoin HPLC-RT lipophilicities
-
Comput Sci, doi:10.1021/ci000099t
-
Katritzky AR, Perumal S, Petrukhin R, Kleinpeter E. CODESSA-based theoretical QSPR model for hydantoin HPLC-RT lipophilicities. J Chem Inf Comput Sci. 2001; 41: 569-574. [doi:10.1021/ci000099t]
-
(2001)
J Chem Inf
, vol.41
, pp. 569-574
-
-
Katritzky, A.R.1
Perumal, S.2
Petrukhin, R.3
Kleinpeter, E.4
-
57
-
-
46249105410
-
-
DRAGON software by Todeschini R, Consonni V, Mauri A, Pavan M. Milano, Italy
-
DRAGON software by Todeschini R, Consonni V, Mauri A, Pavan M. Milano, Italy.
-
-
-
-
58
-
-
34249847812
-
MODEL - molecular descriptor lab: A web-based server for computing structural and physicochemical features of compounds
-
doi:10.1002/bit.21214
-
Li ZR, Han LY, Xue Y, Yap CW, Li H, Jiang L, Chen YZ. MODEL - molecular descriptor lab: A web-based server for computing structural and physicochemical features of compounds. Biotechnol Bioeng. 2007; 97: 389-396. [doi:10.1002/bit.21214]
-
(2007)
Biotechnol Bioeng
, vol.97
, pp. 389-396
-
-
Li, Z.R.1
Han, L.Y.2
Xue, Y.3
Yap, C.W.4
Li, H.5
Jiang, L.6
Chen, Y.Z.7
-
59
-
-
28044459869
-
Development of quantitative structure-activity relationship models for vapor pressure estimation using computed molecular descriptors
-
Basak SC, Mills D. Development of quantitative structure-activity relationship models for vapor pressure estimation using computed molecular descriptors. Arkivoc. 2005; 10: 308-320.
-
(2005)
Arkivoc
, vol.10
, pp. 308-320
-
-
Basak, S.C.1
Mills, D.2
-
60
-
-
0021349111
-
Molecular structures: Perception, autocorrelation descriptors and SAR studies
-
Broto P, Moreau G, Vandycke C. Molecular structures: perception, autocorrelation descriptors and SAR studies. Eur J Med Chem-Chim Ther. 1984; 19: 71-78.
-
(1984)
Eur J Med Chem-Chim Ther
, vol.19
, pp. 71-78
-
-
Broto, P.1
Moreau, G.2
Vandycke, C.3
-
61
-
-
0001891835
-
Autocorrelation as a tool for a congruent description of molecules in 3D-QSAR studies
-
Clementi S, Cruciani G, Riganelli D, Valigi R, Costantino G, Baroni M, Wold S. Autocorrelation as a tool for a congruent description of molecules in 3D-QSAR studies. Pharm Pharmacol Lett. 1993; 3: 5-8.
-
(1993)
Pharm Pharmacol Lett
, vol.3
, pp. 5-8
-
-
Clementi, S.1
Cruciani, G.2
Riganelli, D.3
Valigi, R.4
Costantino, G.5
Baroni, M.6
Wold, S.7
-
63
-
-
33751500112
-
Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors
-
Comput Sci, doi:10.1021/ci00004a014
-
Balaban AT, Ciubotariu D, Medeleanu M. Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors. J Chem Inf Comput Sci. 1991; 31: 517-523. [doi:10.1021/ci00004a014]
-
(1991)
J Chem Inf
, vol.31
, pp. 517-523
-
-
Balaban, A.T.1
Ciubotariu, D.2
Medeleanu, M.3
-
64
-
-
0001219854
-
Deriving the 3D structure of organic molecules from their infrared spectra
-
doi:10.1016/S0924-2031(99)00014-4
-
Hemmer MC, Steinhauer V, Gasteiger J. Deriving the 3D structure of organic molecules from their infrared spectra. Vib Spectrosc. 1999; 19: 151-164. [doi:10.1016/S0924-2031(99)00014-4]
-
(1999)
Vib Spectrosc
, vol.19
, pp. 151-164
-
-
Hemmer, M.C.1
Steinhauer, V.2
Gasteiger, J.3
-
65
-
-
0000224701
-
The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity
-
Comput Sci, doi:10.1021/ci950164c
-
Schuur JH, Selzer P, Gasteiger J. The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity. J Chem Inf Comput Sci. 1996; 36: 334-344. [doi:10.1021/ci950164c]
-
(1996)
J Chem Inf
, vol.36
, pp. 334-344
-
-
Schuur, J.H.1
Selzer, P.2
Gasteiger, J.3
-
66
-
-
0036589142
-
Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPRStudies
-
and references cited therein, doi:10.1021/ci0155053
-
Consonni V, Todeschini R, Pavan M, Gramatica P. Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPRStudies. J Chem Inf Comput Sci. 2002; 42: 693-705 and references cited therein. [doi:10.1021/ci0155053]
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 693-705
-
-
Consonni, V.1
Todeschini, R.2
Pavan, M.3
Gramatica, P.4
-
67
-
-
0002093313
-
Comparative study of molecular descriptors derived from the distance matrix
-
Comput Sci, doi:10.1021/ci00005a005
-
Mihalic Z, Nikolic S, Trinajstic N. Comparative study of molecular descriptors derived from the distance matrix. J Chem Inf Comput Sci. 1992; 32: 28-37. [doi:10.1021/ci00005a005]
-
(1992)
J Chem Inf
, vol.32
, pp. 28-37
-
-
Mihalic, Z.1
Nikolic, S.2
Trinajstic, N.3
-
68
-
-
0000694020
-
The extent of the relationship between the graph-theoretical and the geometrical shape coefficients of chemical compounds
-
Comput Sci, doi:10.1021/ci00026a007
-
Bath PA, Poirrette AR, Willett P, Allen FH. The extent of the relationship between the graph-theoretical and the geometrical shape coefficients of chemical compounds. J Chem Inf Comput Sci. 1995; 35: 714-716. [doi:10.1021/ci00026a007]
-
(1995)
J Chem Inf
, vol.35
, pp. 714-716
-
-
Bath, P.A.1
Poirrette, A.R.2
Willett, P.3
Allen, F.H.4
-
69
-
-
18144404059
-
-
Katritzky AR, Mu L, Lobanov VS, 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. [doi:10.1021/jp953224q]
-
Katritzky AR, Mu L, Lobanov VS, 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. [doi:10.1021/jp953224q]
-
-
-
-
70
-
-
0042199080
-
Prediction of molecular volume and surface of alkanes by molecular topology
-
Comput Sci, doi:10.1021/ci034036x
-
Galvez J. Prediction of molecular volume and surface of alkanes by molecular topology. J Chem Inf Comput Sci. 2003; 43: 1231-1239. [doi:10.1021/ci034036x]
-
(2003)
J Chem Inf
, vol.43
, pp. 1231-1239
-
-
Galvez, J.1
-
71
-
-
8544279598
-
Valence topological charge-transfer indices for dipole moments
-
doi:10.1023/B:MODI.0000047508.78271.b1
-
Torrens F. Valence topological charge-transfer indices for dipole moments. Mol Divers. 2004; 8: 365-370. [doi:10.1023/B:MODI.0000047508.78271.b1]
-
(2004)
Mol Divers
, vol.8
, pp. 365-370
-
-
Torrens, F.1
-
72
-
-
4043112686
-
Global and local computational models for aqueous solubility prediction of drug-like molecules
-
Comput Sci, doi:10.1021/ci049909h
-
Bergstrom CA, Wassvik CM, Norinder U, Luthman K, Artursson P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J Chem Inf Comput Sci. 2004; 44: 1477-1488. [doi:10.1021/ci049909h]
-
(2004)
J Chem Inf
, vol.44
, pp. 1477-1488
-
-
Bergstrom, C.A.1
Wassvik, C.M.2
Norinder, U.3
Luthman, K.4
Artursson, P.5
-
73
-
-
10444245869
-
CP-MLR directed QSAR studies on the antimycobacterial activity of functionalized alkenols-topological descriptors in modeling the activity
-
doi:10.1016/j.bmc.2004.10.025
-
Gupta MK, Sagar R, Shaw AK, Prabhakar YS. CP-MLR directed QSAR studies on the antimycobacterial activity of functionalized alkenols-topological descriptors in modeling the activity. Bioorg Med Chem. 2005; 13: 343-351. [doi:10.1016/j.bmc.2004.10.025]
-
(2005)
Bioorg Med Chem
, vol.13
, pp. 343-351
-
-
Gupta, M.K.1
Sagar, R.2
Shaw, A.K.3
Prabhakar, Y.S.4
-
74
-
-
33244477896
-
A high dimensional QSAR study on the aldose reductase inhibitory activity of some flavones: Topological descriptors in modeling the activity
-
doi:10.1021/ci050060u
-
Prabhakar YS, Gupta MK, Roy N, Venkateswarlu Y. A high dimensional QSAR study on the aldose reductase inhibitory activity of some flavones: topological descriptors in modeling the activity. J Chem Inf Model. 2006; 46: 86-92. [doi:10.1021/ci050060u]
-
(2006)
J Chem Inf Model
, vol.46
, pp. 86-92
-
-
Prabhakar, Y.S.1
Gupta, M.K.2
Roy, N.3
Venkateswarlu, Y.4
-
76
-
-
34347238248
-
C-3 alkyl/ arylalkyl-2,3-dideoxy hex-2-enopyranosides as antitubercular agents: Synthesis, biological evaluation and QSAR study
-
doi:10.1021/jm070110h
-
Saquib M, Gupta MK, Sagar R, Prabhakar YS, Shaw AK, Kumar R, Maulik PR, Gaikwad AN, Sinha S, Srivastava AK, Chaturvedi V, Srivastava R, Srivastava BS. C-3 alkyl/ arylalkyl-2,3-dideoxy hex-2-enopyranosides as antitubercular agents: Synthesis, biological evaluation and QSAR study. J Med Chem. 2007; 50: 2942-2950. [doi:10.1021/jm070110h]
-
(2007)
J Med Chem
, vol.50
, pp. 2942-2950
-
-
Saquib, M.1
Gupta, M.K.2
Sagar, R.3
Prabhakar, Y.S.4
Shaw, A.K.5
Kumar, R.6
Maulik, P.R.7
Gaikwad, A.N.8
Sinha, S.9
Srivastava, A.K.10
Chaturvedi, V.11
Srivastava, R.12
Srivastava, B.S.13
-
77
-
-
0011955477
-
Topological approach of carbon-13 NMR spectral simulation: Application to fuzzy substructures
-
Comput Sci, doi:10.1021/ci00012a012
-
Panaye A, Doucet JP, Fanpp BT. Topological approach of carbon-13 NMR spectral simulation: application to fuzzy substructures. J Chem Inf Comput Sci. 1993; 33: 258-265. [doi:10.1021/ci00012a012]
-
(1993)
J Chem Inf
, vol.33
, pp. 258-265
-
-
Panaye, A.1
Doucet, J.P.2
Fanpp, B.T.3
-
78
-
-
0034881299
-
Calculating sequence-dependent melting stability of duplex DNA oligomers and multiplex sequence analysis by graphs
-
doi:10.1016/S0076-6879(01)40422-8
-
Benight AS, Pancoska P, Owczarzy R, Vallone PM, Nesetril J, Riccelli PV. Calculating sequence-dependent melting stability of duplex DNA oligomers and multiplex sequence analysis by graphs. Method Enzymol. 2001; 340: 165-192. [doi:10.1016/S0076-6879(01)40422-8]
-
(2001)
Method Enzymol
, vol.340
, pp. 165-192
-
-
Benight, A.S.1
Pancoska, P.2
Owczarzy, R.3
Vallone, P.M.4
Nesetril, J.5
Riccelli, P.V.6
-
79
-
-
0036455945
-
A hypergraph-based method for unification of existing protein structure- and sequence-families
-
Freudenberg J, Zimmer R, Hanisch D, Lengauer T. A hypergraph-based method for unification of existing protein structure- and sequence-families. In Silico Biology. 2002; 2: 339-349.
-
(2002)
In Silico Biology
, vol.2
, pp. 339-349
-
-
Freudenberg, J.1
Zimmer, R.2
Hanisch, D.3
Lengauer, T.4
-
80
-
-
0034491038
-
Protein domain decomposition using a graph-theoretic approach
-
doi:10.1093/bioinformatics/16.12.1091
-
Xu Y, Xu D, Gabow HN. Protein domain decomposition using a graph-theoretic approach. Bioinformatics. 2000; 16: 1091-1104. [doi:10.1093/bioinformatics/16.12.1091]
-
(2000)
Bioinformatics
, vol.16
, pp. 1091-1104
-
-
Xu, Y.1
Xu, D.2
Gabow, H.N.3
-
81
-
-
0035427398
-
Protein flexibility predictions using graph theory
-
doi:10.1002/prot.1081
-
Jacobs DJ, Rader AJ, Kuhn LA, Thorpe MF. Protein flexibility predictions using graph theory. Proteins. 2001; 44: 150-165. [doi:10.1002/prot.1081]
-
(2001)
Proteins
, vol.44
, pp. 150-165
-
-
Jacobs, D.J.1
Rader, A.J.2
Kuhn, L.A.3
Thorpe, M.F.4
-
82
-
-
0037108167
-
A graph theoretical characterization of proteomic maps
-
doi:10.1002/qua.10060
-
Milan R. A graph theoretical characterization of proteomic maps. Int J Quantum Chem. 2002; 90: 848-858. [doi:10.1002/qua.10060]
-
(2002)
Int J Quantum Chem
, vol.90
, pp. 848-858
-
-
Milan, R.1
-
83
-
-
33751386067
-
Design of molecules from quantitative structure-activity relationship models. 3. Role of higher order path counts: Path 3
-
and references cited therein, doi:10.1021/ci00014a012
-
Hall LH, Dailey RS, Kier LB. Design of molecules from quantitative structure-activity relationship models. 3. Role of higher order path counts: path 3. J Chem Inf Comput Sci. 1993; 33: 598-603 and references cited therein. [doi:10.1021/ci00014a012]
-
(1993)
J Chem Inf Comput Sci
, vol.33
, pp. 598-603
-
-
Hall, L.H.1
Dailey, R.S.2
Kier, L.B.3
-
84
-
-
0025378488
-
Vartex indices of molecular graphs in structure-activity relationships: A study of the convulsant-anticonvulsant activity of barbiturates and the carcinogenicity of unsubstituted aromatic hydrocarbons
-
Comput Sci, doi:10.1021/ci00065a004
-
Klopman G, Raychaudhury C. Vartex indices of molecular graphs in structure-activity relationships: A study of the convulsant-anticonvulsant activity of barbiturates and the carcinogenicity of unsubstituted aromatic hydrocarbons. J Chem Inf Comput Sci. 1990; 30: 12-19. [doi:10.1021/ci00065a004]
-
(1990)
J Chem Inf
, vol.30
, pp. 12-19
-
-
Klopman, G.1
Raychaudhury, C.2
-
85
-
-
0001746237
-
General methodology and computer program for the exhaustive restoring of chemical structures by molecular connectivity indexes. Solution of the inverse problem in QSAR/QSPR
-
doi:10.1016/0898-5529(90)90066-H
-
Gordeeva EV, Molchanova MS, Zefirov NS. General methodology and computer program for the exhaustive restoring of chemical structures by molecular connectivity indexes. Solution of the inverse problem in QSAR/QSPR. Tetrahedron Comput Methodol. 1990; 3: 389-415. [doi:10.1016/0898-5529(90)90066-H]
-
(1990)
Tetrahedron Comput Methodol
, vol.3
, pp. 389-415
-
-
Gordeeva, E.V.1
Molchanova, M.S.2
Zefirov, N.S.3
-
86
-
-
33751390770
-
Exhaustive generation of organic isomers.1. Acyclic structures. J Chem Inf Comput Sci
-
doi:10.1021/ci00008a011
-
Contreras ML, Valdivia R, Rozas R. Exhaustive generation of organic isomers.1. Acyclic structures. J Chem Inf Comput Sci. 1992; 32: 323-330. [doi:10.1021/ci00008a011]
-
(1992)
, vol.32
, pp. 323-330
-
-
Contreras, M.L.1
Valdivia, R.2
Rozas, R.3
-
87
-
-
0000756775
-
Simulated annealing construction of molecular graphs with required properties
-
Comput Sci, doi:10.1021/ci9500703
-
Kvasnicka V, Pospichal J. Simulated annealing construction of molecular graphs with required properties. J Chem Inf Comput Sci. 1996; 36: 516-526. [doi:10.1021/ci9500703]
-
(1996)
J Chem Inf
, vol.36
, pp. 516-526
-
-
Kvasnicka, V.1
Pospichal, J.2
-
88
-
-
0842332242
-
-
Churchwell CJ, Rintoul MD, Martin S, Visco Jr. DP, Kotu A, Larson RS, Sillerud LO, Brown DC, Faulon J-L. The signature molecular descriptor: 3. Inverse-quantitative structure-activity relationship of ICAM-1 inhibitory peptides. J Mol Graph Model. 2004; 22: 263-273 and references cited therein. [doi:10.1016/j.jmgm.2003.10.002]
-
Churchwell CJ, Rintoul MD, Martin S, Visco Jr. DP, Kotu A, Larson RS, Sillerud LO, Brown DC, Faulon J-L. The signature molecular descriptor: 3. Inverse-quantitative structure-activity relationship of ICAM-1 inhibitory peptides. J Mol Graph Model. 2004; 22: 263-273 and references cited therein. [doi:10.1016/j.jmgm.2003.10.002]
-
-
-
-
89
-
-
28544438251
-
Molecular design of chemical compounds with prescribed properties from QSAR models containing the Hosoya index
-
and references cited therein
-
Skvortsova MI, Fedyaev KS, Palyulin VA, Zefirov NS. Molecular design of chemical compounds with prescribed properties from QSAR models containing the Hosoya index. Internet Electron J Mol Des. 2003; 2: 70-85 and references cited therein.
-
(2003)
Internet Electron J Mol Des
, vol.2
, pp. 70-85
-
-
Skvortsova, M.I.1
Fedyaev, K.S.2
Palyulin, V.A.3
Zefirov, N.S.4
-
90
-
-
0000551603
-
-
Schultz HP, Schultz EB, Schultz TP. Topological organic chemistry. 9. Graph theory and molecular topological indices of stereoisomeric organic compounds. J Chem Inf Comput Sci. 1995; 35: 864-870. [doi:10.1021/ci00027a011]
-
Schultz HP, Schultz EB, Schultz TP. Topological organic chemistry. 9. Graph theory and molecular topological indices of stereoisomeric organic compounds. J Chem Inf Comput Sci. 1995; 35: 864-870. [doi:10.1021/ci00027a011]
-
-
-
-
91
-
-
0032008459
-
Prediction of properties of chiral compounds by molecular topology
-
doi:10.1016/S1093- 3263(98)00013-8
-
Julian-Ortiz JV, Gregorio Alaponta C, Rios-Santamarinaa I, Garcia-Domenecha R, Galveza J. Prediction of properties of chiral compounds by molecular topology. J Mol Graph Model. 1998; 16: 14-18. [doi:10.1016/S1093- 3263(98)00013-8]
-
(1998)
J Mol Graph Model
, vol.16
, pp. 14-18
-
-
Julian-Ortiz, J.V.1
Gregorio Alaponta, C.2
Rios-Santamarinaa, I.3
Garcia-Domenecha, R.4
Galveza, J.5
-
92
-
-
0040292069
-
Analysis of tetrahedral carbon in QSAR sudies. A case study using -hydroxy-3-methylglutaryl-coenzyme a reductase inhibitors
-
Comput Sci, doi:10.1021/ci980047s
-
Prabhakar YS. Analysis of tetrahedral carbon in QSAR sudies. A case study using -hydroxy-3-methylglutaryl-coenzyme a reductase inhibitors. J Chem Inf Comput Sci. 1999; 39: 650-653. [doi:10.1021/ci980047s]
-
(1999)
J Chem Inf
, vol.39
, pp. 650-653
-
-
Prabhakar, Y.S.1
-
93
-
-
0035227491
-
Novel chirality descriptors derived from molecular topology
-
Comput Sci, doi:10.1021/ci000082a
-
Golbraikh A, Bonchev D, Tropsha A. Novel chirality descriptors derived from molecular topology. J Chem Inf Comput Sci. 2001; 41: 147-158. [doi:10.1021/ci000082a]
-
(2001)
J Chem Inf
, vol.41
, pp. 147-158
-
-
Golbraikh, A.1
Bonchev, D.2
Tropsha, A.3
-
94
-
-
0036628546
-
Novel ZE-isomerism descriptors derived from molecula topology and their application to QSAR analysis
-
Comput Sci, doi:10.1021/ci0103469
-
Golbraikh A, Bonchev D, Tropsha A. Novel ZE-isomerism descriptors derived from molecula topology and their application to QSAR analysis. J Chem Inf Comput Sci. 2002; 42:769-787. [doi:10.1021/ci0103469]
-
(2002)
J Chem Inf
, vol.42
, pp. 769-787
-
-
Golbraikh, A.1
Bonchev, D.2
Tropsha, A.3
-
95
-
-
0035353647
-
Graph theoretical descriptors of two-dimensional chirality with possible extension to three-dimensional chirality
-
Comput Sci, doi:10.1021/ci000115m
-
Randic M. Graph theoretical descriptors of two-dimensional chirality with possible extension to three-dimensional chirality. J Chem Inf Comput Sci. 2001; 41: 639-649. [doi:10.1021/ci000115m]
-
(2001)
J Chem Inf
, vol.41
, pp. 639-649
-
-
Randic, M.1
-
97
-
-
18244388238
-
QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors
-
doi:10.1080/10629360412331319844
-
Kovatcheva A, Golbraikh A, Oloff S, Feng J, Zheng W, Tropsha A. QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors. SAR QSAR Environ Res. 2005; 16: 93-102. [doi:10.1080/10629360412331319844]
-
(2005)
SAR QSAR Environ Res
, vol.16
, pp. 93-102
-
-
Kovatcheva, A.1
Golbraikh, A.2
Oloff, S.3
Feng, J.4
Zheng, W.5
Tropsha, A.6
-
98
-
-
0026073222
-
Novel graph theoretical approach to heteroatoms in quantitative structure-activity relationships
-
doi:10.1016/0169-7439(91)80051-Q
-
Randic M. Novel graph theoretical approach to heteroatoms in quantitative structure-activity relationships. Chemom Intell Lab Syst. 1991; 10: 213-227. [doi:10.1016/0169-7439(91)80051-Q]
-
(1991)
Chemom Intell Lab Syst
, vol.10
, pp. 213-227
-
-
Randic, M.1
-
99
-
-
0017033395
-
Molecular connectivity VII: Specific treatment of heteroatoms
-
Kier LB, Hall LH. Molecular connectivity VII: specific treatment of heteroatoms. J Pharm Sci. 1976; 65: 1806-1809.
-
(1976)
J Pharm Sci
, vol.65
, pp. 1806-1809
-
-
Kier, L.B.1
Hall, L.H.2
-
100
-
-
0001829327
-
Improved molecular descriptors based on the optimization of correlation weights of local graphs invariants
-
Krenkel G, Castro EA, Toropov AA. Improved molecular descriptors based on the optimization of correlation weights of local graphs invariants. Int J Mol Sci. 2001; 2: 57-65.
-
(2001)
Int J Mol Sci
, vol.2
, pp. 57-65
-
-
Krenkel, G.1
Castro, E.A.2
Toropov, A.A.3
-
101
-
-
0000868031
-
Modeling purines and pyrimidines with the linear combination of connectivity indices-molecular connectivity "LCCI-MC" method
-
Comput Sci, doi:10.1021/ci960020d
-
Pogliani L. Modeling purines and pyrimidines with the linear combination of connectivity indices-molecular connectivity "LCCI-MC" method. J Chem Inf Comput Sci. 1996; 36: 1082-1091. [doi:10.1021/ci960020d]
-
(1996)
J Chem Inf
, vol.36
, pp. 1082-1091
-
-
Pogliani, L.1
-
102
-
-
0000223829
-
Modeling properties with higher-level molecular connectivity descriptors
-
Comput Sci, doi:10.1021/ci980054g
-
Pogliani L. Modeling properties with higher-level molecular connectivity descriptors. J Chem Inf Comput Sci. 1999; 39: 104-111. [doi:10.1021/ci980054g]
-
(1999)
J Chem Inf
, vol.39
, pp. 104-111
-
-
Pogliani, L.1
-
103
-
-
18344367660
-
LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities
-
doi:10.1021/ci0496797
-
Vidal D, Thormann M, Pons M. LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities. J Chem Inf Model. 2005; 45: 386-393. [doi:10.1021/ci0496797]
-
(2005)
J Chem Inf Model
, vol.45
, pp. 386-393
-
-
Vidal, D.1
Thormann, M.2
Pons, M.3
-
104
-
-
0037454167
-
QSAR modeling of dihydrofolate reductase inhibitory activity by correlation weighting of nearest neighboring codes
-
THEOCHEM, doi:10.1016/S0166-1280(02) 00662-0
-
Toropov AA, Nesterov IV, Nabiev OM. QSAR modeling of dihydrofolate reductase inhibitory activity by correlation weighting of nearest neighboring codes. J Mol Struct. (THEOCHEM) 2003; 622: 269-273. [doi:10.1016/S0166-1280(02) 00662-0]
-
(2003)
J Mol Struct
, vol.622
, pp. 269-273
-
-
Toropov, A.A.1
Nesterov, I.V.2
Nabiev, O.M.3
-
105
-
-
0842349398
-
Comparison of QSAR models of anti-HIV1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals
-
THEOCHEM, doi:10.1016/j.theochem.2003.08.127
-
Toropov AA, Toropova AP, Nesterov IV, Nabiev OM. Comparison of QSAR models of anti-HIV1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals. J Mol Struct (THEOCHEM). 2003; 640: 175-181. [doi:10.1016/j.theochem.2003.08.127]
-
(2003)
J Mol Struct
, vol.640
, pp. 175-181
-
-
Toropov, A.A.1
Toropova, A.P.2
Nesterov, I.V.3
Nabiev, O.M.4
-
106
-
-
0034538310
-
-
Randic M, Mills D, Basak SC. On characterization of physical properties of amino acids. Int J Quant Chem. 2000; 80: 1199-1209. [doi:10.1002/1097- 461X(2000)80:6〈1199::AID-QUA6〉3.0.CO;2-M]
-
Randic M, Mills D, Basak SC. On characterization of physical properties of amino acids. Int J Quant Chem. 2000; 80: 1199-1209. [doi:10.1002/1097- 461X(2000)80:6〈1199::AID-QUA6〉3.0.CO;2-M]
-
-
-
-
107
-
-
84864957617
-
-
Daylight Chemical Information Systems, Inc
-
Daylight Chemical Information Systems, Inc. Daylight Clustering Manual; www.daylight.com.
-
Daylight Clustering Manual
-
-
-
108
-
-
0036827075
-
Reoptimization of MDL keys for use in drug discovery
-
Comput Sci, doi:10.1021/ci010132r
-
Durant JL, Leland BA, Henry DR, Nourse JG. Reoptimization of MDL keys for use in drug discovery. J Chem Inf Comput Sci. 2002; 42: 1273-1280. [doi:10.1021/ci010132r]
-
(2002)
J Chem Inf
, vol.42
, pp. 1273-1280
-
-
Durant, J.L.1
Leland, B.A.2
Henry, D.R.3
Nourse, J.G.4
-
109
-
-
46249096487
-
-
Barnard Chemical Information Ltd. 46 Uppergate Road, UK
-
Barnard Chemical Information Ltd. 46 Uppergate Road, Sheffield S6 6BX, UK.
-
Sheffield S6
-
-
-
110
-
-
20544470856
-
Fingal: A novel approach to geometric fingerprinting and a comparative study of its application to 3D-QSAR modeling
-
doi:10.1002/qsar.200430923
-
Brown N, McKay B, Gasteiger J. Fingal: A novel approach to geometric fingerprinting and a comparative study of its application to 3D-QSAR modeling. QSAR Comb Sci. 2005; 24: 480-484. [doi:10.1002/qsar.200430923]
-
(2005)
QSAR Comb Sci
, vol.24
, pp. 480-484
-
-
Brown, N.1
McKay, B.2
Gasteiger, J.3
-
112
-
-
5344244908
-
Chemical similarity searching
-
Comput Sci, doi:10.1021/ci9800211
-
Willett P, Barnard JM, Downs GM. Chemical similarity searching. J Chem Inf Comput Sci. 1998; 38: 983-996. [doi:10.1021/ci9800211]
-
(1998)
J Chem Inf
, vol.38
, pp. 983-996
-
-
Willett, P.1
Barnard, J.M.2
Downs, G.M.3
-
113
-
-
0033127029
-
Pharmacophore fingerprinting. 1. Application to QSAR and focused library design. J Chem Inf Comput Sci
-
doi:10.1021/ci980159j
-
McGregor MJ, Muskal SM. Pharmacophore fingerprinting. 1. Application to QSAR and focused library design. J Chem Inf Comput Sci. 1999; 39: 569-574. [doi:10.1021/ci980159j]
-
(1999)
, vol.39
, pp. 569-574
-
-
McGregor, M.J.1
Muskal, S.M.2
-
114
-
-
33645265985
-
Clustering methods and their uses in computational chemistry
-
doi:10.1002/0471433519.ch1
-
Downs GM, Barnard JM. Clustering methods and their uses in computational chemistry. Rev Comput Chem. 2002; 18: 1-40. [doi:10.1002/0471433519.ch1]
-
(2002)
Rev Comput Chem
, vol.18
, pp. 1-40
-
-
Downs, G.M.1
Barnard, J.M.2
-
115
-
-
85192672270
-
-
Winkler DA, Burden FR. Holographic QSAR of benzodiazepines. Quant Struct-Act Relat. 1998; 17: 224-231. [doi:10.1002/(SICI)1521-3838(199806)17: 03〈224::AID-QSAR224〉3.0.CO;2-6]
-
Winkler DA, Burden FR. Holographic QSAR of benzodiazepines. Quant Struct-Act Relat. 1998; 17: 224-231. [doi:10.1002/(SICI)1521-3838(199806)17: 03〈224::AID-QSAR224〉3.0.CO;2-6]
-
-
-
-
116
-
-
42249098892
-
The similarity principle - new trends and applications in ligand-based drug discovery and admet profiling
-
doi:10.3797/scipharm.0802-05
-
Schwaha R, Ecker GF. The similarity principle - new trends and applications in ligand-based drug discovery and admet profiling. Sci Pharm. 2008; 76: 5-18. [doi:10.3797/scipharm.0802-05]
-
(2008)
Sci Pharm
, vol.76
, pp. 5-18
-
-
Schwaha, R.1
Ecker, G.F.2
-
117
-
-
0033193581
-
Comparative spectra analysis (CoSA): Spectra as three-dimensional molecular descriptors for the prediction of biological activities
-
Comput Sci, doi:10.1021/ci990038z
-
Bursi R, Dao T, van Wijk T, de Gooyer M, Kellenbach E, Verwer P. Comparative spectra analysis (CoSA): spectra as three-dimensional molecular descriptors for the prediction of biological activities. J Chem Inf Comput Sci. 1999; 39: 861-867. [doi:10.1021/ci990038z]
-
(1999)
J Chem Inf
, vol.39
, pp. 861-867
-
-
Bursi, R.1
Dao, T.2
van Wijk, T.3
de Gooyer, M.4
Kellenbach, E.5
Verwer, P.6
-
118
-
-
0031085401
-
-
Ferguson AM, Heritage T, Jonathon P, Pack SE, Phillips L, Rogan J, Snaith PJ. EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis. J Comput Aid Mol Des. 1997; 11: 143-152. [doi:10.1023/A:1008026308790]
-
Ferguson AM, Heritage T, Jonathon P, Pack SE, Phillips L, Rogan J, Snaith PJ. EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis. J Comput Aid Mol Des. 1997; 11: 143-152. [doi:10.1023/A:1008026308790]
-
-
-
-
119
-
-
0038458856
-
Chemical feature-based pharmacophores and virtual library screening for discovery of new leads
-
Langer T, Krovat EM. Chemical feature-based pharmacophores and virtual library screening for discovery of new leads. Curr Opin Drug Discov Devel. 2003; 6: 370-376.
-
(2003)
Curr Opin Drug Discov Devel
, vol.6
, pp. 370-376
-
-
Langer, T.1
Krovat, E.M.2
-
120
-
-
0023751431
-
-
Cramer RD III, Patterson DE, Bunce JD. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 1988; 110: 5959-5967. [doi:10.1021/ja00226a005]
-
Cramer RD III, Patterson DE, Bunce JD. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 1988; 110: 5959-5967. [doi:10.1021/ja00226a005]
-
-
-
-
121
-
-
0029977466
-
-
Silverman BD, Platt DE. CoMMA: Comparative molecular moment analysis. 3D-QSAR without molecular superposition. J Med Chem. 1996; 39: 2129-2140. [doi:10.1021/jm950589q]
-
Silverman BD, Platt DE. CoMMA: Comparative molecular moment analysis. 3D-QSAR without molecular superposition. J Med Chem. 1996; 39: 2129-2140. [doi:10.1021/jm950589q]
-
-
-
-
122
-
-
33947216620
-
Pushing the boundaries of 3D-QSAR
-
doi:10.1007/s10822-006-9100-0
-
Cramer RD, Wendt B. Pushing the boundaries of 3D-QSAR. J Comput Aided Mol Des. 2007; 21: 23-32. [doi:10.1007/s10822-006-9100-0]
-
(2007)
J Comput Aided Mol Des
, vol.21
, pp. 23-32
-
-
Cramer, R.D.1
Wendt, B.2
-
123
-
-
0030934103
-
Recent success stories leading to commercializable bioactive compounds with the aid of traditional QSAR procedures
-
doi:10.1002/qsar.19970160202
-
Fujita T. Recent success stories leading to commercializable bioactive compounds with the aid of traditional QSAR procedures. Quant Struct-Act Relat. 1997; 16: 107-112. [doi:10.1002/qsar.19970160202]
-
(1997)
Quant Struct-Act Relat
, vol.16
, pp. 107-112
-
-
Fujita, T.1
-
124
-
-
14644418990
-
Novel and potent NPY5 receptor antagonists derived from virtual screening and iterative parallel chemistry design
-
doi:10.1016/j.bmcl.2005.01. 063
-
Guba W, Neidhart W, Nettekoven M. Novel and potent NPY5 receptor antagonists derived from virtual screening and iterative parallel chemistry design. Bioorg Med Chem Lett. 2005; 15: 1599-1603. [doi:10.1016/j.bmcl.2005.01. 063]
-
(2005)
Bioorg Med Chem Lett
, vol.15
, pp. 1599-1603
-
-
Guba, W.1
Neidhart, W.2
Nettekoven, M.3
-
125
-
-
20644451405
-
Isomeric thiazole derivatives as ligands for the neuropeptide Y5 receptor
-
doi:10.1016/j.bmcl.2005.05.009
-
Nettekoven M, Guba W, Neidhart W, Mattei P, Pflieger P, Roche O, Taylor S. Isomeric thiazole derivatives as ligands for the neuropeptide Y5 receptor. Bioorg Med Chem Lett. 2005; 15: 3446-3449. [doi:10.1016/j.bmcl.2005.05.009]
-
(2005)
Bioorg Med Chem Lett
, vol.15
, pp. 3446-3449
-
-
Nettekoven, M.1
Guba, W.2
Neidhart, W.3
Mattei, P.4
Pflieger, P.5
Roche, O.6
Taylor, S.7
-
126
-
-
46249116076
-
-
Foye WO, Lemke TL, Williams DA. Editors. Structural features and pharmacologic activity. In: Principles of Medicinal Chemistry. N Delhi: BI Waverly Pvt Ltd, 1995: 25-49.
-
Foye WO, Lemke TL, Williams DA. Editors. Structural features and pharmacologic activity. In: Principles of Medicinal Chemistry. N Delhi: BI Waverly Pvt Ltd, 1995: 25-49.
-
-
-
|