-
1
-
-
33646104414
-
The central role of chemoinformatics
-
Gasteiger J. The central role of chemoinformatics. Chemometr Intell Lab Syst 2006, 82:200-209.
-
(2006)
Chemometr Intell Lab Syst
, vol.82
, pp. 200-209
-
-
Gasteiger, J.1
-
2
-
-
0000242652
-
Chemoinformatics: what is it and how does it impact drug discovery
-
Brown FK. Chemoinformatics: what is it and how does it impact drug discovery? Ann Rep Med Chem 1998, 33:375-384.
-
(1998)
Ann Rep Med Chem
, vol.33
, pp. 375-384
-
-
Brown, F.K.1
-
3
-
-
38349138503
-
A bibliometric analysis of chemoinformatics
-
Willett P. A bibliometric analysis of chemoinformatics. Aslib Proc 2008, 60:4-17.
-
(2008)
Aslib Proc
, vol.60
, pp. 4-17
-
-
Willett, P.1
-
4
-
-
34547655858
-
Recent advances in chemoinformatics
-
Agrafiotis DK, Bandyopadhyay D, Wegner JK, van Vlijmen H. Recent advances in chemoinformatics. J Chem Inf Model 2007, 47:1279-1293.
-
(2007)
J Chem Inf Model
, vol.47
, pp. 1279-1293
-
-
Agrafiotis, D.K.1
Bandyopadhyay, D.2
Wegner, J.K.3
van Vlijmen, H.4
-
5
-
-
0033178896
-
Chemoinformatics - a new name for an old problem
-
Aug
-
Hann M, Green R. Chemoinformatics - a new name for an old problem? Curr Opin Chem Biol 1999 Aug, 3:379-83.
-
(1999)
Curr Opin Chem Biol
, vol.3
, pp. 379-383
-
-
Hann, M.1
Green, R.2
-
6
-
-
0043051913
-
Finding chemical records by digital computers
-
Ray LC, Kirsch RA. Finding chemical records by digital computers. Science 1957, 126:814-819.
-
(1957)
Science
, vol.126
, pp. 814-819
-
-
Ray, L.C.1
Kirsch, R.A.2
-
7
-
-
34447521097
-
Correlation of biological activity of phenoxyacetic acids with Hammett substituent constants and partition coefficients
-
Hansch C, Maloney PP, Fujita T, Muir RM. Correlation of biological activity of phenoxyacetic acids with Hammett substituent constants and partition coefficients. Nature 1962, 194:178-180.
-
(1962)
Nature
, vol.194
, pp. 178-180
-
-
Hansch, C.1
Maloney, P.P.2
Fujita, T.3
Muir, R.M.4
-
8
-
-
21244473694
-
Concerning one system of classification and codification of organic reactions
-
Vleduts GE. Concerning one system of classification and codification of organic reactions. Inf Stor Ret 1963, 1:117-146.
-
(1963)
Inf Stor Ret
, vol.1
, pp. 117-146
-
-
Vleduts, G.E.1
-
9
-
-
1642506499
-
Topological mapping of organic molecules
-
Lederberg J. Topological mapping of organic molecules. Proc Natl Acad Sci U S A 1965, 53:134-139.
-
(1965)
Proc Natl Acad Sci U S A
, vol.53
, pp. 134-139
-
-
Lederberg, J.1
-
10
-
-
0000293407
-
The generation of a unique machine description for chemical structures - A technique developed at Chemical Abstracts Service
-
Morgan H. The generation of a unique machine description for chemical structures - A technique developed at Chemical Abstracts Service. J Chem Doc 1965, 5:107-113.
-
(1965)
J Chem Doc
, vol.5
, pp. 107-113
-
-
Morgan, H.1
-
12
-
-
0031120122
-
Chemical Abstracts Service Chemical Registry System: history, scope and impacts
-
Weisgerber DW. Chemical Abstracts Service Chemical Registry System: history, scope and impacts. J Am Soc Inf Sci 1997, 48:349-360.
-
(1997)
J Am Soc Inf Sci
, vol.48
, pp. 349-360
-
-
Weisgerber, D.W.1
-
13
-
-
0036663707
-
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
-
Raymond JW, Willett P. Maximum common subgraph isomorphism algorithms for the matching of chemical structures. J Comput Aided Mol Des 2002, 16:521-533.
-
(2002)
J Comput Aided Mol Des
, vol.16
, pp. 521-533
-
-
Raymond, J.W.1
Willett, P.2
-
14
-
-
0041173950
-
A graph-theoretic algorithm for matching chemical structures
-
Sussenguth EH. A graph-theoretic algorithm for matching chemical structures. J Chem Doc 1965, 5:36-43.
-
(1965)
J Chem Doc
, vol.5
, pp. 36-43
-
-
Sussenguth, E.H.1
-
15
-
-
0016870630
-
An algorithm for subgraph isomorphism
-
Ullmann JR. An algorithm for subgraph isomorphism. J Assoc Comput Machinery 1976, 23:31-42.
-
(1976)
J Assoc Comput Machinery
, vol.23
, pp. 31-42
-
-
Ullmann, J.R.1
-
16
-
-
33845783864
-
Analysis of structural characteristics of chemical compounds in a large computer-based file. I. Non-cyclic fragments
-
Crowe JE, Lynch MF, Town WG. Analysis of structural characteristics of chemical compounds in a large computer-based file. I. Non-cyclic fragments. J Chem Soc (C) 1970, 990-996.
-
(1970)
J Chem Soc (C)
, pp. 990-996
-
-
Crowe, J.E.1
Lynch, M.F.2
Town, W.G.3
-
17
-
-
0015655429
-
Strategic considerations in the design of screening systems for substructure searches of chemical structure files
-
Adamson GW, Cowell J, Lynch MF, McLure AHW, Town WG, Yapp AM. Strategic considerations in the design of screening systems for substructure searches of chemical structure files. J Chem Doc 1973, 13:153-157.
-
(1973)
J Chem Doc
, vol.13
, pp. 153-157
-
-
Adamson, G.W.1
Cowell, J.2
Lynch, M.F.3
McLure, A.H.W.4
Town, W.G.5
Yapp, A.M.6
-
18
-
-
0016536711
-
An efficient design for chemical structure searching. I. The screens
-
Feldman A, Hodes L. An efficient design for chemical structure searching. I. The screens. J Chem Inf Comput Sci 1975, 15:147-152.
-
(1975)
J Chem Inf Comput Sci
, vol.15
, pp. 147-152
-
-
Feldman, A.1
Hodes, L.2
-
19
-
-
0016956749
-
Selection of descriptors according to discrimination and redundancy - Application to chemical-structure searching
-
Hodes L. Selection of descriptors according to discrimination and redundancy - Application to chemical-structure searching. J Chem Inf Comput Sci 1976, 16:88-93.
-
(1976)
J Chem Inf Comput Sci
, vol.16
, pp. 88-93
-
-
Hodes, L.1
-
20
-
-
0345346933
-
Substructure retrieval by means of the BASIC Fragment Search Dictionary based on the Chemical Abstracts Service Chemical Registry III System
-
Graf W, Kaindl HK, Kniess H, Schmidt B, Warszawski R. Substructure retrieval by means of the BASIC Fragment Search Dictionary based on the Chemical Abstracts Service Chemical Registry III System. J Chem Inf Comput Sci 1979, 19:51-55.
-
(1979)
J Chem Inf Comput Sci
, vol.19
, pp. 51-55
-
-
Graf, W.1
Kaindl, H.K.2
Kniess, H.3
Schmidt, B.4
Warszawski, R.5
-
21
-
-
0020808064
-
The CAS ONLINE search system. I. General system design and selection, generation and use of search screens
-
Dittmar PG, Farmer NA, Fisanick W, Haines RC, Mockus J. The CAS ONLINE search system. I. General system design and selection, generation and use of search screens. J Chem Inf Comput Sci 1983, 23:93-102.
-
(1983)
J Chem Inf Comput Sci
, vol.23
, pp. 93-102
-
-
Dittmar, P.G.1
Farmer, N.A.2
Fisanick, W.3
Haines, R.C.4
Mockus, J.5
-
22
-
-
0347414797
-
Installation and operation of a registry for chemical compounds
-
Leiter DP, Morgan HL, Stobaugh RE. Installation and operation of a registry for chemical compounds. J Chem Doc 1965, 5:238-242.
-
(1965)
J Chem Doc
, vol.5
, pp. 238-242
-
-
Leiter, D.P.1
Morgan, H.L.2
Stobaugh, R.E.3
-
23
-
-
2242425142
-
Mechanical manipulation of chemical structure: molform computation and substructure searching of organic structures by the use of cipher-directed, extended and random matrices
-
Dyson GM, Cossum, W.E., Lynch, M.F., Morgan, H.L. Mechanical manipulation of chemical structure: molform computation and substructure searching of organic structures by the use of cipher-directed, extended and random matrices. Inf Stor Ret 1963, 1:69-99.
-
(1963)
Inf Stor Ret
, vol.1
, pp. 69-99
-
-
Dyson, G.M.1
Cossum, W.E.2
Lynch, M.F.3
Morgan, H.L.4
-
24
-
-
0011958158
-
107 years of line-formula notations (1861-1968)
-
Wiswesser WJ. 107 years of line-formula notations (1861-1968). J Chem Doc 1968, 8:146-150.
-
(1968)
J Chem Doc
, vol.8
, pp. 146-150
-
-
Wiswesser, W.J.1
-
25
-
-
0010190422
-
Stereochemically unique naming algorithm
-
Wipke WT, Dyott TM. Stereochemically unique naming algorithm. J Am Chem Soc 1974, 96:4825-4834.
-
(1974)
J Am Chem Soc
, vol.96
, pp. 4825-4834
-
-
Wipke, W.T.1
Dyott, T.M.2
-
26
-
-
0018420558
-
The Chemical Abstracts Service Chemical Registry System. II. Augmented Connectivity Molecular Formula
-
Freeland R, Funk S, O'Korn L, Wilson G. The Chemical Abstracts Service Chemical Registry System. II. Augmented Connectivity Molecular Formula. J Chem Inf Comput Sci 1979, 19:94-98.
-
(1979)
J Chem Inf Comput Sci
, vol.19
, pp. 94-98
-
-
Freeland, R.1
Funk, S.2
O'Korn, L.3
Wilson, G.4
-
27
-
-
0019020783
-
The evaluation of an automatically indexed, machine-readable chemical reactions file
-
Willett P. The evaluation of an automatically indexed, machine-readable chemical reactions file. J Chem Inf Comput Sci 1980, 20:93-96.
-
(1980)
J Chem Inf Comput Sci
, vol.20
, pp. 93-96
-
-
Willett, P.1
-
29
-
-
37049231053
-
Computer-assisted design of complex organic syntheses
-
Corey EJ, Wipke WT. Computer-assisted design of complex organic syntheses. Science 1969, 166:178-193.
-
(1969)
Science
, vol.166
, pp. 178-193
-
-
Corey, E.J.1
Wipke, W.T.2
-
30
-
-
0004651922
-
Simulation and evaluation of chemical synthesis (SECS): an application of artificial intelligence techniques
-
Wipke WT, Ouchi GI, Krishnan S. Simulation and evaluation of chemical synthesis (SECS): an application of artificial intelligence techniques. Artif Intell 1978, 11:173-193.
-
(1978)
Artif Intell
, vol.11
, pp. 173-193
-
-
Wipke, W.T.1
Ouchi, G.I.2
Krishnan, S.3
-
31
-
-
0000615397
-
Representation of the constitutional and stereochemical features of chemical systems in the computer-assisted design of syntheses
-
Blair J, Gasteiger J, Gillespie C, Gillespie PD, Ugi I. Representation of the constitutional and stereochemical features of chemical systems in the computer-assisted design of syntheses. Tetrahedron 1974, 30:1845-1859.
-
(1974)
Tetrahedron
, vol.30
, pp. 1845-1859
-
-
Blair, J.1
Gasteiger, J.2
Gillespie, C.3
Gillespie, P.D.4
Ugi, I.5
-
32
-
-
0642334262
-
-
Wipke WT, Howe WJ, eds. Washington: American Chemical Society;
-
Wipke WT, Howe WJ, eds. Computer Assisted Organic Synthesis. Washington: American Chemical Society; 1977.
-
(1977)
Computer Assisted Organic Synthesis
-
-
-
34
-
-
0011509883
-
Automated structure elucidation of several kinds of aliphatic and alicyclic compounds
-
Sasaki SI, Abe H, Ouki T, Sakamoto M, Ochiai S. Automated structure elucidation of several kinds of aliphatic and alicyclic compounds. Anal Chem 1968, 40:2220-2223.
-
(1968)
Anal Chem
, vol.40
, pp. 2220-2223
-
-
Sasaki, S.I.1
Abe, H.2
Ouki, T.3
Sakamoto, M.4
Ochiai, S.5
-
36
-
-
0040914011
-
Rho sigma pi analysis: a method for the correlation of biological activity and chemical structure
-
Hansch C, Fujita T. Rho sigma pi analysis: a method for the correlation of biological activity and chemical structure. J Am Chem Soc 1964, 86:1616-1626.
-
(1964)
J Am Chem Soc
, vol.86
, pp. 1616-1626
-
-
Hansch, C.1
Fujita, T.2
-
39
-
-
0015417054
-
Chance correlations in structure-activity studies using multiple regression analysis
-
Topliss JG, Costello RJ. Chance correlations in structure-activity studies using multiple regression analysis. J Med Chem 1972, 15:1066-1068.
-
(1972)
J Med Chem
, vol.15
, pp. 1066-1068
-
-
Topliss, J.G.1
Costello, R.J.2
-
40
-
-
33947485697
-
A mathematical contribution to structure-activity studies
-
Free SM, Wilson JW. A mathematical contribution to structure-activity studies. J Med Chem 1964, 7:395-399.
-
(1964)
J Med Chem
, vol.7
, pp. 395-399
-
-
Free, S.M.1
Wilson, J.W.2
-
41
-
-
0016381211
-
Substructural analysis. A novel approach to the problem of drug design
-
Cramer RD, Redl G, Berkoff CE. Substructural analysis. A novel approach to the problem of drug design. J Med Chem 1974, 17:533-535.
-
(1974)
J Med Chem
, vol.17
, pp. 533-535
-
-
Cramer, R.D.1
Redl, G.2
Berkoff, C.E.3
-
42
-
-
0017367219
-
A statistical-heuristic method for automated selection of drugs for screening
-
Hodes L, Hazard GF, Geran RI, Richman S. A statistical-heuristic method for automated selection of drugs for screening. J Med Chem 1977, 20:469-475.
-
(1977)
J Med Chem
, vol.20
, pp. 469-475
-
-
Hodes, L.1
Hazard, G.F.2
Geran, R.I.3
Richman, S.4
-
44
-
-
0012703034
-
A method for the automatic classification of chemical structures
-
Adamson GW, Bush JA. A method for the automatic classification of chemical structures. Inf Stor Ret 1973, 9:561-568.
-
(1973)
Inf Stor Ret
, vol.9
, pp. 561-568
-
-
Adamson, G.W.1
Bush, J.A.2
-
45
-
-
33845379303
-
Atom pairs as molecular features in structure-activity studies: definition and applications
-
Carhart RE, Smith DH, Venkataraghavan R. Atom pairs as molecular features in structure-activity studies: definition and applications. J Chem Inf Comput Sci 1985, 25:64-73.
-
(1985)
J Chem Inf Comput Sci
, vol.25
, pp. 64-73
-
-
Carhart, R.E.1
Smith, D.H.2
Venkataraghavan, R.3
-
46
-
-
0002728955
-
Implementation of nearest-neighbour searching in an online chemical structure search system
-
Willett P, Winterman V, Bawden D. Implementation of nearest-neighbour searching in an online chemical structure search system. J Chem Inf Comput Sci 1986, 26:36-41.
-
(1986)
J Chem Inf Comput Sci
, vol.26
, pp. 36-41
-
-
Willett, P.1
Winterman, V.2
Bawden, D.3
-
48
-
-
0019597599
-
Computer storage and retrieval of generic chemical structures in patents, Part 1. Introduction and general strategy
-
Lynch MF, Barnard JM, Welford SM. Computer storage and retrieval of generic chemical structures in patents, Part 1. Introduction and general strategy. J Chem Inf Comput Sci 1981, 21:148-150.
-
(1981)
J Chem Inf Comput Sci
, vol.21
, pp. 148-150
-
-
Lynch, M.F.1
Barnard, J.M.2
Welford, S.M.3
-
49
-
-
0035285799
-
Current state of the art of Markush topological search systems
-
Berks AH. Current state of the art of Markush topological search systems. World Patent Inf 2001, 23:5-13.
-
(2001)
World Patent Inf
, vol.23
, pp. 5-13
-
-
Berks, A.H.1
-
50
-
-
0034351499
-
Use of Markush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries
-
Barnard JM, Downs GM, von Scholley-Pfab A, Brown RD. Use of Markush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries. J Mol Graph Model 2000, 18:452-463.
-
(2000)
J Mol Graph Model
, vol.18
, pp. 452-463
-
-
Barnard, J.M.1
Downs, G.M.2
von Scholley-Pfab, A.3
Brown, R.D.4
-
51
-
-
0019305850
-
Three-dimensional molecular modelling and drug design
-
Gund P, Andose JD, Rhodes JB, Smith GM. Three-dimensional molecular modelling and drug design. Science 1980, 208:1425-1431.
-
(1980)
Science
, vol.208
, pp. 1425-1431
-
-
Gund, P.1
Andose, J.D.2
Rhodes, J.B.3
Smith, G.M.4
-
52
-
-
0019867977
-
Three-dimensional modeling as an aid to drug design
-
Humblet C, Marshall GR. Three-dimensional modeling as an aid to drug design. Drug Dev Res 1981, 1:409-434.
-
(1981)
Drug Dev Res
, vol.1
, pp. 409-434
-
-
Humblet, C.1
Marshall, G.R.2
-
53
-
-
0019879016
-
Real-time color graphics in studies of molecular interactions
-
Langridge R, Ferrin TE, Kuntz ID, Connolly ML. Real-time color graphics in studies of molecular interactions. Science 1981, 211:661-666.
-
(1981)
Science
, vol.211
, pp. 661-666
-
-
Langridge, R.1
Ferrin, T.E.2
Kuntz, I.D.3
Connolly, M.L.4
-
54
-
-
84877822187
-
Computer searching of a molecular structure file for pharmacophoric patterns
-
5/33, Proceedings of the International Conference on Computers in Chemical Research and Education; Ljubljana, July 12-17 1973. Amsterdam: Elsevier; pp. -5/38.
-
Gund P, Wipke WT, Langridge R. Computer searching of a molecular structure file for pharmacophoric patterns. Proceedings of the International Conference on Computers in Chemical Research and Education; Ljubljana, July 12-17 1973. Amsterdam: Elsevier; 1974. pp. 5/33-5/38.
-
(1974)
-
-
Gund, P.1
Wipke, W.T.2
Langridge, R.3
-
56
-
-
0001752768
-
The Cambridge Structural Database: a quarter of a million crystal structures and rising
-
Allen FH. The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Cryst B 2002, 58:380-388.
-
(2002)
Acta Cryst B
, vol.58
, pp. 380-388
-
-
Allen, F.H.1
-
57
-
-
5344259156
-
Ein automatisierter molekülbaukasten
-
Gasteiger J, ed. Berlin: Springer Verlag;
-
Hiller C, Gasteiger J. Ein automatisierter molekülbaukasten. In: Gasteiger J, ed. Software-Entwicklung in der Chemie 1. Berlin: Springer Verlag; 1987, 53-66.
-
(1987)
Software-Entwicklung in der Chemie 1
, pp. 53-66
-
-
Hiller, C.1
Gasteiger, J.2
-
58
-
-
0001797110
-
Rapid generation of high quality approximate 3D molecular structures
-
Pearlman RS. Rapid generation of high quality approximate 3D molecular structures. Chem Design Aut News 1987, 2:1-7.
-
(1987)
Chem Design Aut News
, vol.2
, pp. 1-7
-
-
Pearlman, R.S.1
-
59
-
-
0343068381
-
Pharmacophoric pattern-matching in files of 3-D chemical structures - selection of interatomic distance screens
-
Jakes SE, Willett P. Pharmacophoric pattern-matching in files of 3-D chemical structures - selection of interatomic distance screens. J Mol Graph 1986, 4:12-20.
-
(1986)
J Mol Graph
, vol.4
, pp. 12-20
-
-
Jakes, S.E.1
Willett, P.2
-
61
-
-
0000460468
-
The conformational parameter in drug design: the active analogue approach in computer-assisted drug design
-
Olson EC, Christoffersen RE, eds. Washington DC: American Chemical Society;
-
Marshall RR, Barry CD, Bosshard HE, Dammkoehler RA, Dunn DA. The conformational parameter in drug design: the active analogue approach in computer-assisted drug design. In: Olson EC, Christoffersen RE, eds. Computer-Assisted Drug Design. Washington DC: American Chemical Society; 1979, 205-226.
-
(1979)
Computer-Assisted Drug Design
, pp. 205-226
-
-
Marshall, R.R.1
Barry, C.D.2
Bosshard, H.E.3
Dammkoehler, R.A.4
Dunn, D.A.5
-
62
-
-
0020846484
-
Computer-assisted examination of compounds for common three-dimensional substructures
-
Crandell CW, Smith DH. Computer-assisted examination of compounds for common three-dimensional substructures. J Chem Inf Comput Sci 1983, 23:186-197.
-
(1983)
J Chem Inf Comput Sci
, vol.23
, pp. 186-197
-
-
Crandell, C.W.1
Smith, D.H.2
-
63
-
-
0023456962
-
Algorithms for the identification of three-dimensional maximal common substructures
-
Brint AT, Willett P. Algorithms for the identification of three-dimensional maximal common substructures. J Chem Inf Comput Sci 1987, 27:152-158.
-
(1987)
J Chem Inf Comput Sci
, vol.27
, pp. 152-158
-
-
Brint, A.T.1
Willett, P.2
-
64
-
-
0027548454
-
A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
-
Martin YC, Bures MG, Danaher EA, Delazzer J, Lico I, Pavlik PA. A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists. J Comput Aided Mol Des 1993, 7:83-102.
-
(1993)
J Comput Aided Mol Des
, vol.7
, pp. 83-102
-
-
Martin, Y.C.1
Bures, M.G.2
Danaher, E.A.3
Delazzer, J.4
Lico, I.5
Pavlik, P.A.6
-
65
-
-
0023759007
-
The hypothetical active site lattice: an approach to modelling active sites from data on inhibitor molecules
-
Doweyko AM. The hypothetical active site lattice: an approach to modelling active sites from data on inhibitor molecules. J Med Chem 1988, 31:1396-406.
-
(1988)
J Med Chem
, vol.31
, pp. 1396-1406
-
-
Doweyko, A.M.1
-
66
-
-
0023751431
-
Comparative Molecular-Field Analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer RD, 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.
-
(1988)
J Am Chem Soc
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
67
-
-
0003146832
-
The developing practice of comparative molecular field analysis
-
Kubinyi H, eds. Leiden: ESCOM;
-
Cramer RD, DePriest SA, Patterson DE, Hecht P. The developing practice of comparative molecular field analysis. In: Kubinyi H, eds. 3D QSAR in Drug Design Theory, Methods and Applications. Leiden: ESCOM; 1993, 443-485.
-
(1993)
3D QSAR in Drug Design Theory, Methods and Applications
, pp. 443-485
-
-
Cramer, R.D.1
DePriest, S.A.2
Patterson, D.E.3
Hecht, P.4
-
68
-
-
0036616218
-
The Protein Data Bank
-
Berman HM, Battistuz T, Bhat TN, Blum WF, Bourne PE, Burkhardt K, Feng Z, Gilliland GL, Iype L, Jain S, et al. The Protein Data Bank. Acta Cryst B 2002, D58:899-907.
-
(2002)
Acta Cryst B
, vol.D58
, pp. 899-907
-
-
Berman, H.M.1
Battistuz, T.2
Bhat, T.N.3
Blum, W.F.4
Bourne, P.E.5
Burkhardt, K.6
Feng, Z.7
Gilliland, G.L.8
Iype, L.9
Jain, S.10
-
69
-
-
0018165127
-
Computer analysis of protein-protein interaction
-
Wodak SJ, Janin J. Computer analysis of protein-protein interaction. J Mol Biol 1978, 124:323-342.
-
(1978)
J Mol Biol
, vol.124
, pp. 323-342
-
-
Wodak, S.J.1
Janin, J.2
-
70
-
-
0020491251
-
A geometric approach to macromolecule-ligand interactions
-
Kuntz ID, Blaney JM, Oatley SJ, Langridge R, Ferrin TE. A geometric approach to macromolecule-ligand interactions. J Mol Biol 1982, 161:269-288.
-
(1982)
J Mol Biol
, vol.161
, pp. 269-288
-
-
Kuntz, I.D.1
Blaney, J.M.2
Oatley, S.J.3
Langridge, R.4
Ferrin, T.E.5
-
71
-
-
0026425975
-
Rusting of the lock and key model for protein-ligand binding
-
Jorgensen WL. Rusting of the lock and key model for protein-ligand binding. Science 1991, 254:954-955.
-
(1991)
Science
, vol.254
, pp. 954-955
-
-
Jorgensen, W.L.1
-
72
-
-
0025054246
-
Structure-based design of nonpeptidic inhibitors specific for the human immunodeficiency virus 1 protease
-
DesJarlais RL, Seibel GL, Kuntz ID, Furth PS, Alvarez JC, de Montellano PRO, DeCamp DL, Babe LM, Craik CS. Structure-based design of nonpeptidic inhibitors specific for the human immunodeficiency virus 1 protease. Proc Natl Acad Sci U S A 1990, 87:6644-6648.
-
(1990)
Proc Natl Acad Sci U S A
, vol.87
, pp. 6644-6648
-
-
DesJarlais, R.L.1
Seibel, G.L.2
Kuntz, I.D.3
Furth, P.S.4
Alvarez, J.C.5
de Montellano, P.R.O.6
DeCamp, D.L.7
Babe, L.M.8
Craik, C.S.9
-
73
-
-
0026730489
-
Structure-based strategies for drug design and discovery
-
Kuntz ID. Structure-based strategies for drug design and discovery. Science 1992, 257:1078-1082.
-
(1992)
Science
, vol.257
, pp. 1078-1082
-
-
Kuntz, I.D.1
-
74
-
-
0029444383
-
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
-
Jones G, Willett P, Glen RC. A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. J Comput Aided Mol Des 1995, 9:532-549.
-
(1995)
J Comput Aided Mol Des
, vol.9
, pp. 532-549
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
-
75
-
-
0030599010
-
A fast flexible docking method using an incremental construction algorithm
-
Rarey M, Kramer B, Lengauer T, Klebe G. A fast flexible docking method using an incremental construction algorithm. J Mol Biol 1996, 261:470-489.
-
(1996)
J Mol Biol
, vol.261
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
76
-
-
0024549279
-
Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces
-
Danziger DJ, Dean PM. Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces. Proc R Soc Lond B 1989, 236:101-113.
-
(1989)
Proc R Soc Lond B
, vol.236
, pp. 101-113
-
-
Danziger, D.J.1
Dean, P.M.2
-
77
-
-
0011803040
-
Automated structure design in 3D
-
Gillet VJ, Johnson AP, Mata P, Sike S. Automated structure design in 3D. Tetrahedron Comput Method 1990, 3:681-696.
-
(1990)
Tetrahedron Comput Method
, vol.3
, pp. 681-696
-
-
Gillet, V.J.1
Johnson, A.P.2
Mata, P.3
Sike, S.4
-
78
-
-
0029783934
-
Neighbourhood behaviour: a useful concept for validation of "molecular diversity" descriptors
-
Patterson DE, Cramer RD, Ferguson AM, Clark RD, Weinberger LE. Neighbourhood behaviour: a useful concept for validation of "molecular diversity" descriptors. J Med Chem 1996, 39:3049-3059.
-
(1996)
J Med Chem
, vol.39
, pp. 3049-3059
-
-
Patterson, D.E.1
Cramer, R.D.2
Ferguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
-
79
-
-
33746132663
-
Implementation of non-hierarchic cluster analysis methods in chemical information systems: selection of compounds for biological testing and clustering of substructure search output
-
Willett P, Winterman V, Bawden D. Implementation of non-hierarchic cluster analysis methods in chemical information systems: selection of compounds for biological testing and clustering of substructure search output. J Chem Inf Comput Sci 1986, 26:109-118.
-
(1986)
J Chem Inf Comput Sci
, vol.26
, pp. 109-118
-
-
Willett, P.1
Winterman, V.2
Bawden, D.3
-
80
-
-
0028953765
-
Measuring diversity: experimental-design of combinatorial libraries for drug discovery
-
Martin EJ, Blaney JM, Siani MA, Spellmeyer DC, Wong AK, Moos WH. Measuring diversity: experimental-design of combinatorial libraries for drug discovery. J Med Chem 1995, 38:1431-1436.
-
(1995)
J Med Chem
, vol.38
, pp. 1431-1436
-
-
Martin, E.J.1
Blaney, J.M.2
Siani, M.A.3
Spellmeyer, D.C.4
Wong, A.K.5
Moos, W.H.6
-
81
-
-
0029610459
-
A fast algorithm for selecting sets of dissimilar molecules from large chemical databases
-
Holliday JD, Ranade SS, Willett P. A fast algorithm for selecting sets of dissimilar molecules from large chemical databases. Quant Struct-Act Relat 1995, 14:501-506.
-
(1995)
Quant Struct-Act Relat
, vol.14
, pp. 501-506
-
-
Holliday, J.D.1
Ranade, S.S.2
Willett, P.3
-
82
-
-
0029382865
-
Enhancing the diversity of a corporate database using chemical database clustering and analysis
-
Shemetulskis NE, Dunbar JB, Dunbar BW, Moreland DW, Humblet C. Enhancing the diversity of a corporate database using chemical database clustering and analysis. J Comput Aided Mol Des 1995, 9:407-416.
-
(1995)
J Comput Aided Mol Des
, vol.9
, pp. 407-416
-
-
Shemetulskis, N.E.1
Dunbar, J.B.2
Dunbar, B.W.3
Moreland, D.W.4
Humblet, C.5
-
83
-
-
0342645323
-
Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
-
Brown RD, Martin YC. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection. J Chem Inf Comput Sci 1996, 36:572-584.
-
(1996)
J Chem Inf Comput Sci
, vol.36
, pp. 572-584
-
-
Brown, R.D.1
Martin, Y.C.2
-
84
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 1997, 23:3-25.
-
(1997)
Adv Drug Deliv Rev
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
85
-
-
0141726877
-
"rule of three" for fragment-based lead discovery
-
Congreve M, Carr R, Murray C, Jhoti HA. "rule of three" for fragment-based lead discovery? Drug Discov Today 2003, 8:876-877.
-
(2003)
Drug Discov Today
, vol.8
, pp. 876-877
-
-
Congreve, M.1
Carr, R.2
Murray, C.3
Jhoti, H.A.4
-
86
-
-
0345732338
-
Physical and molecular properties of agrochemicals: an analysis of screen inputs, hits, leads, and products
-
Clarke ED, Delaney JS. Physical and molecular properties of agrochemicals: an analysis of screen inputs, hits, leads, and products. Chimia 2003, 57:731-734.
-
(2003)
Chimia
, vol.57
, pp. 731-734
-
-
Clarke, E.D.1
Delaney, J.S.2
-
87
-
-
0030815956
-
A virtual screening approach applied to the search for trypanothione reductase inhibitors
-
Horvath D. A virtual screening approach applied to the search for trypanothione reductase inhibitors. J Med Chem 1997, 40:2412-2423.
-
(1997)
J Med Chem
, vol.40
, pp. 2412-2423
-
-
Horvath, D.1
-
89
-
-
0033523672
-
"Scaffold-hopping" by topological pharmacophore search: a contribution to virtual screening
-
Schneider G, Neidhart W, Giller T, Schmid G. "Scaffold-hopping" by topological pharmacophore search: a contribution to virtual screening. Angewandte Chemie Int Ed 1999, 38:2894-2896.
-
(1999)
Angewandte Chemie Int Ed
, vol.38
, pp. 2894-2896
-
-
Schneider, G.1
Neidhart, W.2
Giller, T.3
Schmid, G.4
-
91
-
-
77956734967
-
Machine learning in computational chemistry
-
Goldman BB, Walters WP. Machine learning in computational chemistry. Ann Rep Comput Chem 2006, 2:127-140.
-
(2006)
Ann Rep Comput Chem
, vol.2
, pp. 127-140
-
-
Goldman, B.B.1
Walters, W.P.2
-
92
-
-
84877811444
-
-
The following items discuss the historical development of various aspects of chemoinformatics:
-
The following items discuss the historical development of various aspects of chemoinformatics:
-
-
-
-
93
-
-
33845723726
-
Chemoinformatics: past, present and future
-
Chen WL. Chemoinformatics: past, present and future. J Chem Inf Model 2006, 46:2230-2255.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 2230-2255
-
-
Chen, W.L.1
-
94
-
-
0036793297
-
From narcosis to hyperspace: the history of QSAR
-
Kubinyi H. From narcosis to hyperspace: the history of QSAR. Quant Struct-Act Relat 2002, 21:348-356.
-
(2002)
Quant Struct-Act Relat
, vol.21
, pp. 348-356
-
-
Kubinyi, H.1
-
95
-
-
0035349270
-
Diverse viewpoints on computational aspects of molecular diversity
-
Martin YC, Willett P, Lajiness M, Johnson M, Maggiora GM, Martin E, Bures MG, Gasteiger J, Cramer RD, Pearlman RS, et al. Diverse viewpoints on computational aspects of molecular diversity. J Comb Chem 2001, 3:231-50.
-
(2001)
J Comb Chem
, vol.3
, pp. 231-250
-
-
Martin, Y.C.1
Willett, P.2
Lajiness, M.3
Johnson, M.4
Maggiora, G.M.5
Martin, E.6
Bures, M.G.7
Gasteiger, J.8
Cramer, R.D.9
Pearlman, R.S.10
-
98
-
-
38149057519
-
Monty Kier and the origin of the pharmacophore concept
-
van Drie JH. Monty Kier and the origin of the pharmacophore concept. Internet Electron J Mol Des 2007, 6:271-279.
-
(2007)
Internet Electron J Mol Des
, vol.6
, pp. 271-279
-
-
van Drie, J.H.1
-
99
-
-
46249099840
-
From chemical documentation to chemoinformatics: fifty years of chemical information science
-
Willett P. From chemical documentation to chemoinformatics: fifty years of chemical information science. J Inf Sci 2008, 34:477-499.
-
(2008)
J Inf Sci
, vol.34
, pp. 477-499
-
-
Willett, P.1
-
100
-
-
84877793114
-
-
The current status of many of the topics discussed in the paper is detailed in the items below, with more recent reviews of these topics to appear in forthcoming issues of WIRES CMS.
-
The current status of many of the topics discussed in the paper is detailed in the items below, with more recent reviews of these topics to appear in forthcoming issues of WIRES CMS.
-
-
-
-
101
-
-
0000043736
-
Substructure searching methods - old and new
-
Barnard, JM. Substructure searching methods - old and new. J Chem Inf Comput Sci 1993, 33:532-538.
-
(1993)
J Chem Inf Comput Sci
, vol.33
, pp. 532-538
-
-
Barnard, J.M.1
-
102
-
-
0003989041
-
-
Dean PM, Lewis RA, eds. Amsterdam: Kluwer;
-
Dean PM, Lewis RA, eds. Molecular Diversity in Drug Design. Amsterdam: Kluwer; 1999.
-
(1999)
Molecular Diversity in Drug Design
-
-
-
103
-
-
74049120725
-
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream
-
Elyashberg M, Blinov K, Molodtsov S, Smurnyy Y, Williams AJ, Churanova T. Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream. J Chem Inf 2009, 1:3.
-
(2009)
J Chem Inf
, vol.1
, pp. 3
-
-
Elyashberg, M.1
Blinov, K.2
Molodtsov, S.3
Smurnyy, Y.4
Williams, A.J.5
Churanova, T.6
-
104
-
-
84955745094
-
-
Gasteiger J, ed. Weinheim: Wiley-VCH;
-
Gasteiger J, ed. Handbook of Chemoinformatics. Weinheim: Wiley-VCH; 2003.
-
(2003)
Handbook of Chemoinformatics
-
-
-
105
-
-
10244231694
-
-
Gasteiger J, Engel T, eds. Weinheim: Wiley-VCH;
-
Gasteiger J, Engel T, eds. Chemoinformatics: A Textbook. Weinheim: Wiley-VCH; 2003.
-
(2003)
Chemoinformatics: A Textbook
-
-
-
107
-
-
0036516054
-
Chem-bioinformatics: comparative QSAR at the interface between chemistry and biology
-
Hansch C, Hoekman D, Leo A, Weininger D, Selassie CD. Chem-bioinformatics: comparative QSAR at the interface between chemistry and biology. Chem Rev 2002, 102:783-812.
-
(2002)
Chem Rev
, vol.102
, pp. 783-812
-
-
Hansch, C.1
Hoekman, D.2
Leo, A.3
Weininger, D.4
Selassie, C.D.5
-
108
-
-
0003476917
-
-
Kubinyi H, Folkers G, Martin YC, eds. Leiden: Kluwer/ESCOM;
-
Kubinyi H, Folkers G, Martin YC, eds. 3D QSAR in Drug Design. Leiden: Kluwer/ESCOM; 1998.
-
(1998)
3D QSAR in Drug Design
-
-
-
110
-
-
77249106566
-
Three-dimensional pharmacophore methods in drug discovery
-
Leach AR, Gillet VJ, Lewis RA, Taylor R. Three-dimensional pharmacophore methods in drug discovery. J Med Chem 2010, 53:539-558.
-
(2010)
J Med Chem
, vol.53
, pp. 539-558
-
-
Leach, A.R.1
Gillet, V.J.2
Lewis, R.A.3
Taylor, R.4
-
111
-
-
33749245117
-
Prediction of protein-ligand interactions. Docking and scoring: successes and gaps
-
Leach AR, Shoichet BK, Peishoff CE. Prediction of protein-ligand interactions. Docking and scoring: successes and gaps. J Med Chem 2006, 49:5851-5855.
-
(2006)
J Med Chem
, vol.49
, pp. 5851-5855
-
-
Leach, A.R.1
Shoichet, B.K.2
Peishoff, C.E.3
-
113
-
-
33646166711
-
Cheminformatics and organic chemistry. Computer-assisted synthetic analysis
-
Noordik JH, ed. Amsterdam: IOS Press;
-
Ott MA. Cheminformatics and organic chemistry. Computer-assisted synthetic analysis. In: Noordik JH, ed. Cheminformatics Developments: History, Reviews and Current Research. Amsterdam: IOS Press; 2004, 83-109.
-
(2004)
Cheminformatics Developments: History, Reviews and Current Research
, pp. 83-109
-
-
Ott, M.A.1
-
115
-
-
33746465842
-
Dock around the clock - current status of small molecule docking and scoring
-
Rester U. Dock around the clock - current status of small molecule docking and scoring. QSAR Comb Sci 2006, 25:605-615.
-
(2006)
QSAR Comb Sci
, vol.25
, pp. 605-615
-
-
Rester, U.1
-
116
-
-
23844449940
-
Computer-based de novo design of drug-like molecules
-
Schneider G, Fechner U. Computer-based de novo design of drug-like molecules. Nat Rev Drug Discov 2005, 4:649-663.
-
(2005)
Nat Rev Drug Discov
, vol.4
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
117
-
-
15944399730
-
Computer-aided organic synthesis
-
Todd MH. Computer-aided organic synthesis. Chem Soc Rev 2005, 34:247-266.
-
(2005)
Chem Soc Rev
, vol.34
, pp. 247-266
-
-
Todd, M.H.1
-
118
-
-
72949119408
-
-
Varnek A, Tropsha A, eds. London: Royal Society of Chemistry;
-
Varnek A, Tropsha A, eds. Chemoinformatics: An Approach to Virtual Screening. London: Royal Society of Chemistry; 2009.
-
(2009)
Chemoinformatics: An Approach to Virtual Screening
-
-
-
119
-
-
57849168939
-
Similarity methods in chemoinformatics
-
Willett P. Similarity methods in chemoinformatics. Ann Rev Inf Sci Technol 2009, 43:3-71.
-
(2009)
Ann Rev Inf Sci Technol
, vol.43
, pp. 3-71
-
-
Willett, P.1
-
120
-
-
0013502132
-
A user's view of chemical reaction information sources
-
Zass E. A user's view of chemical reaction information sources. J Chem Inf Comput Sci 1990, 30:360-372.
-
(1990)
J Chem Inf Comput Sci
, vol.30
, pp. 360-372
-
-
Zass, E.1
|