-
1
-
-
0003146832
-
The developing practice of Comparative Molecular Field Analysis
-
Kubinyi, H. (Ed.) ESCOM, Leiden
-
Cramer, R.D. III, DePriest, S.A., Patterson D.E. and Hecht, P., The developing practice of Comparative Molecular Field Analysis, In 3D QSAR in drug design, Kubinyi, H. (Ed.) ESCOM, Leiden, 1993, pp. 443-485.
-
(1993)
3D QSAR in Drug Design
, pp. 443-485
-
-
Cramer III, R.D.1
DePriest, S.A.2
Patterson, D.E.3
Hecht, P.4
-
2
-
-
0027548454
-
A few new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
-
Martin, Y.C., Bures, M.G., Danaher, E.A., DeLazzer, J., Lico, I. and Pavlik, P.A., A few new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists, J. Comput.-Aided Mol. Design, 7 (1993) 83-102.
-
(1993)
J. Comput.-Aided Mol. Design
, 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
-
3
-
-
33847086085
-
A QSAR investigation of DHFR inhibiton by Bakers Triazines based upon molecular shape analysis
-
Hopfinger, A.J., A QSAR investigation of DHFR inhibiton by Bakers Triazines based upon molecular shape analysis, J. Am. Chem. Soc., 102 (1980) 7196-7206.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 7196-7206
-
-
Hopfinger, A.J.1
-
4
-
-
0020957990
-
Theory and analysis of molecular potential energy fields in molecular shape analysis: A QSAR study of 2,4-diamino-5-benzylpyrimidines as DHFR inhibitors
-
Hopfinger, A.J., Theory and analysis of molecular potential energy fields in molecular shape analysis: A QSAR study of 2,4-diamino-5-benzylpyrimidines as DHFR inhibitors, J. Med. Chem., 26 (1983) 990-996.
-
(1983)
J. Med. Chem.
, vol.26
, pp. 990-996
-
-
Hopfinger, A.J.1
-
5
-
-
0026298527
-
OVID and SUPER: Two overlapprograms for drug design
-
Hermann, R.B. and Herron, D.K., OVID and SUPER: Two overlapprograms for drug design, J. Comput.-Aided Mol. Design, 5 (1991) 511-524.
-
(1991)
J. Comput.-Aided Mol. Design
, vol.5
, pp. 511-524
-
-
Hermann, R.B.1
Herron, D.K.2
-
6
-
-
0027212858
-
Molecular shape comparisons of angiotensin II receptor antagonists
-
Masek, B.B., Merchant, A. and Matthew, J.B., Molecular shape comparisons of angiotensin II receptor antagonists, J. Med. Chem., 36 (1993) 1230-1238.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 1230-1238
-
-
Masek, B.B.1
Merchant, A.2
Matthew, J.B.3
-
7
-
-
84987067987
-
An electron density measure of the similarity between two compounds
-
Carbo, R., Leyda, L. and Arnau, M., An electron density measure of the similarity between two compounds, Int. J. Quantum Chem., 17 (1980) 1185-1189.
-
(1980)
Int. J. Quantum Chem.
, vol.17
, pp. 1185-1189
-
-
Carbo, R.1
Leyda, L.2
Arnau, M.3
-
8
-
-
0030534377
-
Similarity searching in databases of chemical structures
-
Lipkowitz, K.B. and Boyd, D.B. (Eds.) VCH, New York
-
Downs, G.M. and Willett, P., Similarity searching in databases of chemical structures, In Lipkowitz, K.B. and Boyd, D.B. (Eds.) Reviews in computational chemistry, Vol. 7, VCH, New York, 1995. pp. 1-66.
-
(1995)
Reviews in Computational Chemistry
, vol.7
, pp. 1-66
-
-
Downs, G.M.1
Willett, P.2
-
9
-
-
0029610459
-
A fast algorithm for selecting sets of dissimilar molecules from large chemical databases
-
Holland, J.D., Ranade, S.S. and Willett, P., A fast algorithm for selecting sets of dissimilar molecules from large chemical databases, Quant. Struct.-Act. Relat., 14 (1995) 501-506.
-
(1995)
Quant. Struct.-Act. Relat.
, vol.14
, pp. 501-506
-
-
Holland, J.D.1
Ranade, S.S.2
Willett, P.3
-
10
-
-
84987090159
-
Molecular similarity based on electrostatic potential and electric field
-
Hodgkin, E.E. and Richards, W.G., Molecular similarity based on electrostatic potential and electric field, Int. J. Quantum Chem. Quantum Biol. Symp., 14 (1987) 105-110.
-
(1987)
Int. J. Quantum Chem. Quantum Biol. Symp.
, vol.14
, pp. 105-110
-
-
Hodgkin, E.E.1
Richards, W.G.2
-
12
-
-
0001569517
-
Cumulative and discrete similarity analysis of electrostatic potentials and fields
-
Petke, J.D., Cumulative and discrete similarity analysis of electrostatic potentials and fields, J. Comp. Chem., 14 (1993) 928-933.
-
(1993)
J. Comp. Chem.
, vol.14
, pp. 928-933
-
-
Petke, J.D.1
-
14
-
-
37049068275
-
A semi-empirical method for calculating molecular similarity
-
Hodgkin, E.E. and Richards, W.G., A semi-empirical method for calculating molecular similarity, J. Chem. Soc. Chem. Commun., (1986) 1342-1344.
-
(1986)
J. Chem. Soc. Chem. Commun.
, pp. 1342-1344
-
-
Hodgkin, E.E.1
Richards, W.G.2
-
15
-
-
84987111059
-
LCAO-MO similarity measures and taxonomy
-
Carbo, R. and Domingo, L., LCAO-MO similarity measures and taxonomy, Int. J. Quantum Chem., 32 (1987) 517-545.
-
(1987)
Int. J. Quantum Chem.
, vol.32
, pp. 517-545
-
-
Carbo, R.1
Domingo, L.2
-
16
-
-
0038457635
-
Shape and similarity: Two aspects of molecular recognition
-
Amovilli, C. and McWeeny, R., Shape and similarity: Two aspects of molecular recognition, J. Mol. Struct., 227 (1991) 1-9.
-
(1991)
J. Mol. Struct.
, vol.227
, pp. 1-9
-
-
Amovilli, C.1
McWeeny, R.2
-
17
-
-
0002948255
-
Assessing molecular similarity from results of ab initio electronic structure calculations
-
Cioslowski, J. and Fleischmann, E.D., Assessing molecular similarity from results of ab initio electronic structure calculations, J. Am. Chem. Soc., 113 (1991) 64-67.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 64-67
-
-
Cioslowski, J.1
Fleischmann, E.D.2
-
19
-
-
84986468488
-
The application of molecular similarity calculations
-
Burt, C., Huxley, P. and Richards, W.G., The application of molecular similarity calculations, J. Comp. Chem., 11 (1990) 1139-1146.
-
(1990)
J. Comp. Chem.
, vol.11
, pp. 1139-1146
-
-
Burt, C.1
Huxley, P.2
Richards, W.G.3
-
20
-
-
0025492823
-
Molecular similarity: The introduction of flexible fitting
-
Burt, C. and Richards, W.G., Molecular similarity: The introduction of flexible fitting, J. Comput.-Aided Mol. Design 4 (1990) 231-238.
-
(1990)
J. Comput.-Aided Mol. Design
, vol.4
, pp. 231-238
-
-
Burt, C.1
Richards, W.G.2
-
21
-
-
84986467750
-
Quantitative comparison of MEPs for structure activity studies
-
Richard, A.M., Quantitative comparison of MEPs for structure activity studies, J. Comp. Chem., 12 (1991) 959-969.
-
(1991)
J. Comp. Chem.
, vol.12
, pp. 959-969
-
-
Richard, A.M.1
-
22
-
-
0026928584
-
The calculation of molecular similarity: Alternative formulas, data manipulation and graphical display
-
Good, A.C., The calculation of molecular similarity: Alternative formulas, data manipulation and graphical display, J. Mol. Graph., 10 (1992) 144-151.
-
(1992)
J. Mol. Graph.
, vol.10
, pp. 144-151
-
-
Good, A.C.1
-
23
-
-
0001458213
-
The utilisation of Gaussian functions for the rapid evaluation of molecular similarity
-
Good, A.C., Hodgkin, E.E. and Richards, W.G., The utilisation of Gaussian functions for the rapid evaluation of molecular similarity, J. Chem. Inf. Comput. Sci., 32 (1992) 188-191.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 188-191
-
-
Good, A.C.1
Hodgkin, E.E.2
Richards, W.G.3
-
25
-
-
0001220044
-
3D database searching and de novo design construction methods in molecular design
-
Moon, J.B. and Howe, W.J., 3D database searching and de novo design construction methods in molecular design, Tetrahedron Comput. Methodol., 3 (1992) 697-711.
-
(1992)
Tetrahedron Comput. Methodol.
, vol.3
, pp. 697-711
-
-
Moon, J.B.1
Howe, W.J.2
-
26
-
-
0013283293
-
3D database searching on the basis of shape using the SPERM prototype method
-
van Geerestein, V.J., Perry, N.J., Grootenhuis, P.D J. and Haasnoot, C.A.G., 3D database searching on the basis of shape using the SPERM prototype method. Tetrahedron Comput. Methodol., 3 (1992) 595-613.
-
(1992)
Tetrahedron Comput. Methodol.
, vol.3
, pp. 595-613
-
-
Van Geerestein, V.J.1
Perry, N.J.2
Grootenhuis, P.D.J.3
Haasnoot, C.A.G.4
-
27
-
-
33751385180
-
Rapid evaluation of shape similarity using Gaussian functions
-
Good, A.C. and Richards, W.G., Rapid evaluation of shape similarity using Gaussian functions, J. Chem. Inf. Comput. Sci., 33 (1993) 112-116.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 112-116
-
-
Good, A.C.1
Richards, W.G.2
-
28
-
-
0027357177
-
New method for rapid characterization of molecular shapes: Applications in drug design
-
Nilakantan, R., Bauman, N. and Venkataraghavan, R., New method for rapid characterization of molecular shapes: Applications in drug design, J. Chem. Inf. Comput. Sci., 33 (1993) 79-85.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 79-85
-
-
Nilakantan, R.1
Bauman, N.2
Venkataraghavan, R.3
-
29
-
-
5244265804
-
Three-dimensional shape-based searching of conformationally flexible compounds
-
Hahn, M., Three-dimensional shape-based searching of conformationally flexible compounds, J. Chem. Inf. Comput. Sci., 37 (1997) 80-86.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 80-86
-
-
Hahn, M.1
-
30
-
-
1542389903
-
Statistical method for surface pattern matching between dissimilar molecules: Electrostatic potentials and accessible surfaces
-
Namasivayam, S. and Dean, P.M., Statistical method for surface pattern matching between dissimilar molecules: Electrostatic potentials and accessible surfaces, J. Mol. Graph., 4 (1986) 46-50.
-
(1986)
J. Mol. Graph.
, vol.4
, pp. 46-50
-
-
Namasivayam, S.1
Dean, P.M.2
-
31
-
-
0002974604
-
Molecular recognition: 3D surface structure comparison by gnomonic projection
-
Chau, P.-L. and Dean, P.M., Molecular recognition: 3D surface structure comparison by gnomonic projection, J. Mol. Graph., 5 (1987) 97-100.
-
(1987)
J. Mol. Graph.
, vol.5
, pp. 97-100
-
-
Chau, P.-L.1
Dean, P.M.2
-
32
-
-
0043287426
-
Molecular recognition: Optimised searching through molecular 3-space for pattern matches on molecular surfaces
-
Dean, P.M. and Chau, P.-L., Molecular recognition: Optimised searching through molecular 3-space for pattern matches on molecular surfaces, J. Mol. Graph., 5 (1987) 152-158.
-
(1987)
J. Mol. Graph.
, vol.5
, pp. 152-158
-
-
Dean, P.M.1
Chau, P.-L.2
-
33
-
-
0642295351
-
Molecular recognition: Blind searching for regions of strong structural match on the surfaces of two dissimilar molecules
-
Dean, P.M., Callow, P. and Chau, P.-L., Molecular recognition: Blind searching for regions of strong structural match on the surfaces of two dissimilar molecules, J. Mol. Graph., 6 (1988) 28-34.
-
(1988)
J. Mol. Graph.
, vol.6
, pp. 28-34
-
-
Dean, P.M.1
Callow, P.2
Chau, P.-L.3
-
34
-
-
0026201884
-
Automatic search for maximum similarity between MEP distributions
-
Manaut, M., Sanz, F., Jose, J. and Milesi, M., Automatic search for maximum similarity between MEP distributions, J. Comput.-Aided Mol. Design, 5 (1991) 371-380.
-
(1991)
J. Comput.-Aided Mol. Design
, vol.5
, pp. 371-380
-
-
Manaut, M.1
Sanz, F.2
Jose, J.3
Milesi, M.4
-
35
-
-
0027615743
-
MEPSIM: A computational package for analysis and comparison of Molecular Electrostatic Potentials
-
Sanz, F., Manaut, F., Rodriguez, J., Lozoya, E. and Lopez-de-Brinao, E., MEPSIM: A computational package for analysis and comparison of Molecular Electrostatic Potentials, J. Comput.-Aided Mol. Design, 7 (1993) 337-347.
-
(1993)
J. Comput.-Aided Mol. Design
, vol.7
, pp. 337-347
-
-
Sanz, F.1
Manaut, F.2
Rodriguez, J.3
Lozoya, E.4
Lopez-de-Brinao, E.5
-
36
-
-
33751391599
-
Database searching on the basis of 3D molecular similarity using the SPERM program
-
Perry, N.C. and van Geerestein, V.J., Database searching on the basis of 3D molecular similarity using the SPERM program, J. Chem. Inf. Comput. Sci., 32 (1992) 607-616.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 607-616
-
-
Perry, N.C.1
Van Geerestein, V.J.2
-
37
-
-
0027068205
-
Searching for geometric molecular shape complementarity using bi-dimensional surface profiles
-
Badel, A., Mornon, J.P. and Hazout, S., Searching for geometric molecular shape complementarity using bi-dimensional surface profiles, J. Mol. Graph., 10 (1992) 205-211.
-
(1992)
J. Mol. Graph.
, vol.10
, pp. 205-211
-
-
Badel, A.1
Mornon, J.P.2
Hazout, S.3
-
38
-
-
0027609413
-
Molecular surface comparison: Application to molecular design
-
Blaney, F.E., Finn, P., Phippen, R.W. and Wyatt, M., Molecular surface comparison: Application to molecular design, J. Mol. Graph., 11 (1993) 98-105.
-
(1993)
J. Mol. Graph.
, vol.11
, pp. 98-105
-
-
Blaney, F.E.1
Finn, P.2
Phippen, R.W.3
Wyatt, M.4
-
39
-
-
0027656454
-
MAMBAS: A real time graphics environment for QSAR
-
Blaney, F.E., Naylor, D. and Woods, J., MAMBAS: A real time graphics environment for QSAR, J. Mol. Graph., 11 (1993) 157-165.
-
(1993)
J. Mol. Graph.
, vol.11
, pp. 157-165
-
-
Blaney, F.E.1
Naylor, D.2
Woods, J.3
-
40
-
-
0026530114
-
A linear molecular similarity index
-
Reynolds, C.A., Burt, C. and Richards, W.G., A linear molecular similarity index, Quant. Struct.-Act, Relat., 11 (1992) 34-35.
-
(1992)
Quant. Struct.-Act, Relat.
, vol.11
, pp. 34-35
-
-
Reynolds, C.A.1
Burt, C.2
Richards, W.G.3
-
41
-
-
0027944195
-
Molecular similarity indices in a comparative analysis (ComSIA) of drug molecules to correlate and predict their biological activity
-
Klebe, G., Abraham, U. and Mietzner, T., Molecular similarity indices in a comparative analysis (ComSIA) of drug molecules to correlate and predict their biological activity, J. Med. Chem., 37 (1994) 4130-4146.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 4130-4146
-
-
Klebe, G.1
Abraham, U.2
Mietzner, T.3
-
42
-
-
44949267284
-
An alternative method for the alignment of molecular structure: Maximizing electrostatic and steric overlap
-
Kearsley, S.K. and Smith, G.M., An alternative method for the alignment of molecular structure: Maximizing electrostatic and steric overlap. Tetrahedron Comput. Methodol., 3 (1990) 615-633.
-
(1990)
Tetrahedron Comput. Methodol.
, vol.3
, pp. 615-633
-
-
Kearsley, S.K.1
Smith, G.M.2
-
43
-
-
0027363642
-
QSARs from similarity matrices: Technique validation and application in the comparison of different similarity evaluation methods
-
Good, A.C., Peterson, S.J. and Richards, W.G., QSARs from similarity matrices: Technique validation and application in the comparison of different similarity evaluation methods, J. Med. Chem., 36 (1993) 2929-2937.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 2929-2937
-
-
Good, A.C.1
Peterson, S.J.2
Richards, W.G.3
-
44
-
-
0004069901
-
-
W.H. Freeman, San Francisco, CA
-
Sneath, P.H.A. and Sokal, R.R., Numerical Taxonomy, W.H. Freeman, San Francisco, CA, 1973.
-
(1973)
Numerical Taxonomy
-
-
Sneath, P.H.A.1
Sokal, R.R.2
-
45
-
-
0002564468
-
3D molecular similarity indices and their application in QSAR studies
-
Dean, P.M. (Ed.) Blackie Academic and Professional, Glasgow
-
Good, A.C., 3D molecular similarity indices and their application in QSAR studies. In Dean, P.M. (Ed.) Molecular similarity in drug design, Blackie Academic and Professional, Glasgow, 1995, pp. 138-162.
-
(1995)
Molecular Similarity in Drug Design
, pp. 138-162
-
-
Good, A.C.1
-
46
-
-
5244364312
-
The information content of 2D and 3D structural descriptor relevant to ligand-receptor binding
-
Brown, R.D. and Martin, Y.C., The information content of 2D and 3D structural descriptor relevant to ligand-receptor binding, J. Chem, Inf. Comput. Sci., 37 (1997) 1-9.
-
(1997)
J. Chem, Inf. Comput. Sci.
, vol.37
, pp. 1-9
-
-
Brown, R.D.1
Martin, Y.C.2
-
47
-
-
0029053523
-
Molecular similarity from atomic electrostatic multipole comparisons: Application to anti-HIV drugs
-
Burgess, E.M., Ruell, J.A., Zalkow, L.H. and Haugwitz, R.D., Molecular similarity from atomic electrostatic multipole comparisons: Application to anti-HIV drugs, J. Med. Chem., 38 (1995) 1635-1640.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 1635-1640
-
-
Burgess, E.M.1
Ruell, J.A.2
Zalkow, L.H.3
Haugwitz, R.D.4
-
48
-
-
0029348629
-
Applications of momentum space similarity
-
Measures, P.T., Mort, K.A., Allan, N.L. and Cooper, D.L., Applications of momentum space similarity, J. Comput.-Aided Mol. Design, 9 (1995) 331-340.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 331-340
-
-
Measures, P.T.1
Mort, K.A.2
Allan, N.L.3
Cooper, D.L.4
-
49
-
-
1542389861
-
-
Automated Similarity Package, developed and distributed by Oxford Molecular, the Medewar Centre, Oxford Science Park, Oxford OX4 4GA, U.K.
-
Automated Similarity Package, developed and distributed by Oxford Molecular, the Medewar Centre, Oxford Science Park, Oxford OX4 4GA, U.K.
-
-
-
-
50
-
-
0029310507
-
Discriminating D1 and D2 agonists with a hydrophobic similarity index
-
Bone, R.G. and Villar, H.O., Discriminating D1 and D2 agonists with a hydrophobic similarity index, J. Mol. Graph., 13 (1995) 165-74.
-
(1995)
J. Mol. Graph.
, vol.13
, pp. 165-174
-
-
Bone, R.G.1
Villar, H.O.2
-
51
-
-
0003468774
-
-
Macmillan, New York
-
Szabo, A. and Ostland, N.S., Modern quantum chemistry, Macmillan, New York, 1982, pp. 410-412.
-
(1982)
Modern Quantum Chemistry
, pp. 410-412
-
-
Szabo, A.1
Ostland, N.S.2
-
52
-
-
0000358516
-
Optimization of the Carbo molecular similarity index using gradient methods
-
McMahon, A.J. and King, P.M., Optimization of the Carbo molecular similarity index using gradient methods, J. Comp. Chem., 18 (1997) 151-158.
-
(1997)
J. Comp. Chem.
, vol.18
, pp. 151-158
-
-
McMahon, A.J.1
King, P.M.2
-
53
-
-
0000132994
-
Similarity searching in files of three-dimensional chemical structures: Alignment of molecular electrostatic potential fields with a genetic algorithm
-
Wild, D.J. and Willett, P., Similarity searching in files of three-dimensional chemical structures: Alignment of molecular electrostatic potential fields with a genetic algorithm, J. Chem. Inf. Comput. Sco., 36 (1996) 159-167.
-
(1996)
J. Chem. Inf. Comput. Sco.
, vol.36
, pp. 159-167
-
-
Wild, D.J.1
Willett, P.2
-
54
-
-
0000132991
-
Similarity seearching in files of three-dimensional chemical structures: Flexible field-based searching of molecular electrostatic potentials
-
Thorner, D.A., Wild, D.J., Willett, P. and Wright, P.M., Similarity seearching in files of three-dimensional chemical structures: Flexible field-based searching of molecular electrostatic potentials, J. Chem. Inf. Comput. Sci., 36 (1996) 900-908.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 900-908
-
-
Thorner, D.A.1
Wild, D.J.2
Willett, P.3
Wright, P.M.4
-
55
-
-
0004133516
-
-
Gaussian. Inc., Pittsburgh, PA, U.S.A.
-
Frisch, M.J., Head, G.M., Schlegel, H.B., Ragnavachari, K., Binkley, J.S., Gonzalez, C., Defrees, D.J., Fox, D.J., Whiteside, R.A., Seeger, R., Melius, C.F., Baker, J., Martin, R., Kahn, L.R., Stewart, J.J.P., Fluder, E.M., Topiol, S. and Pople, J.A., Gaussian 88, Gaussian. Inc., Pittsburgh, PA, U.S.A.
-
Gaussian 88
-
-
Frisch, M.J.1
Head, G.M.2
Schlegel, H.B.3
Ragnavachari, K.4
Binkley, J.S.5
Gonzalez, C.6
Defrees, D.J.7
Fox, D.J.8
Whiteside, R.A.9
Seeger, R.10
Melius, C.F.11
Baker, J.12
Martin, R.13
Kahn, L.R.14
Stewart, J.J.P.15
Fluder, E.M.16
Topiol, S.17
Pople, J.A.18
-
56
-
-
0000747830
-
A Gaussian description of molecular shape
-
Grant, J.A. and Pickup, B.T., A Gaussian description of molecular shape, J. Phys. Chem., 99 (1995) 3503-3510.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 3503-3510
-
-
Grant, J.A.1
Pickup, B.T.2
-
57
-
-
0001109246
-
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
-
Grant, J.A., Gallardo, M.A. and Pickup, B.T., A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape, J. Compt. Chem., 17 (1996) 1653-1666.
-
(1996)
J. Compt. Chem.
, vol.17
, pp. 1653-1666
-
-
Grant, J.A.1
Gallardo, M.A.2
Pickup, B.T.3
-
58
-
-
0030341922
-
The measurement of molecular diversity: A three-dimensional approach
-
Chapman, D., The measurement of molecular diversity: A three-dimensional approach, J. Comput.-Aided Mol. Design, 10 (1996) 501-512.
-
(1996)
J. Comput.-Aided Mol. Design
, vol.10
, pp. 501-512
-
-
Chapman, D.1
-
59
-
-
0024734901
-
A rapid method for comparing and matching the spherical parameter surfaces of molecules and other irregular objects
-
Bladen, P., A rapid method for comparing and matching the spherical parameter surfaces of molecules and other irregular objects, J. Mol. Graph., 7 (1989) 130-137.
-
(1989)
J. Mol. Graph.
, vol.7
, pp. 130-137
-
-
Bladen, P.1
-
60
-
-
0028861515
-
Molecular surface comparison: 2. Similarity of electrostatic surface vectors in drug design
-
Blaney, F.E., Edge, C., Phippen, R.W., Molecular surface comparison: 2. Similarity of electrostatic surface vectors in drug design, J. Mol. Graph., 13 (1995) 165-74.
-
(1995)
J. Mol. Graph.
, vol.13
, pp. 165-174
-
-
Blaney, F.E.1
Edge, C.2
Phippen, R.W.3
-
61
-
-
33845377446
-
Computation of molecular volume
-
Connolly, M.L., Computation of molecular volume, J. Am. Chem. Soc., 107 (1985) 1118-1124.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 1118-1124
-
-
Connolly, M.L.1
-
62
-
-
0000538815
-
Analytical molecular surface calculation
-
Connolly, M.L., Analytical molecular surface calculation, J. Appl. Cryst., 16 (1983) 548-558.
-
(1983)
J. Appl. Cryst.
, vol.16
, pp. 548-558
-
-
Connolly, M.L.1
-
63
-
-
0027490298
-
Molecular skins: A new concept for quantitative shape matching of a protein with its small molecular mimics
-
Masek, B.B., Merchant, A. and Matthew, J.B., Molecular skins: A new concept for quantitative shape matching of a protein with its small molecular mimics, Protein, 17 (1993) 193-202.
-
(1993)
Protein
, vol.17
, pp. 193-202
-
-
Masek, B.B.1
Merchant, A.2
Matthew, J.B.3
-
64
-
-
0029440003
-
Molecular surface-volume and property matching to superpose flexible dissimilar molecules
-
Perkins, T.D.J., Mills, J.E.J. and Dean, P.M., Molecular surface-volume and property matching to superpose flexible dissimilar molecules, J. Comput.-Aided Mol. Design, 9 (1995) 479-490.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 479-490
-
-
Perkins, T.D.J.1
Mills, J.E.J.2
Dean, P.M.3
-
65
-
-
0027313145
-
Chiral drug potency: Pfeiffer's rule and computed chirality coefficients
-
Seri-Levy, A. and Richards, W.G., Chiral drug potency: Pfeiffer's rule and computed chirality coefficients, Tetrahedron Asymmetry, 4 (1993) 1917-1921.
-
(1993)
Tetrahedron Asymmetry
, vol.4
, pp. 1917-1921
-
-
Seri-Levy, A.1
Richards, W.G.2
-
66
-
-
0028304354
-
Molecular similarity, Quantitative chirality and QSAR for chiral drugs
-
Seri-Levy, A., West, S. and Richards, W.G., Molecular similarity, Quantitative chirality and QSAR for chiral drugs, J. Med. Chem., 37 (1994) 1727-1732.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 1727-1732
-
-
Seri-Levy, A.1
West, S.2
Richards, W.G.3
-
67
-
-
0038369778
-
The study of peptide bond isosteres using molecular similarity
-
Dughan, L., Burt, C. and Richards, W.G., The study of peptide bond isosteres using molecular similarity, J. Mol. Struct., 235 (1991) 481-488.
-
(1991)
J. Mol. Struct.
, vol.235
, pp. 481-488
-
-
Dughan, L.1
Burt, C.2
Richards, W.G.3
-
68
-
-
0030076120
-
Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index
-
Montanari, C.A., Tute, M.S., Beezer, A.E. and Mitchell, J.C., Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index, J. Comput.-Aided Mol. Design, 10 (1996) 67-73.
-
(1996)
J. Comput.-Aided Mol. Design
, vol.10
, pp. 67-73
-
-
Montanari, C.A.1
Tute, M.S.2
Beezer, A.E.3
Mitchell, J.C.4
-
69
-
-
0026539070
-
Conformational analyses and molecular shape comparisons of a series ofinandone-benzylpiperidine inhibitors of acetyicholinesterase
-
Cardozo, M.G., Kawai, T., Iimura, Y., Sugimoto, H., Yamanishi, Y. and Hopringer, A.J., Conformational analyses and molecular shape comparisons of a series ofinandone-benzylpiperidine inhibitors of acetyicholinesterase, J. Med. Chem., 35 (1992) 590-601.
-
(1992)
J. Med. Chem.
, vol.35
, pp. 590-601
-
-
Cardozo, M.G.1
Kawai, T.2
Iimura, Y.3
Sugimoto, H.4
Yamanishi, Y.5
Hopringer, A.J.6
-
70
-
-
0028004476
-
Three-dimensional molecular shape and analysis-quantitative structure-activity relationship of a series of cholecystokinin-A receptor antagonists
-
Tokarski, J.S. and Hopfinger, A.J., Three-dimensional molecular shape and analysis-quantitative structure-activity relationship of a series of cholecystokinin-A receptor antagonists, J. Med. Chem., 37 (1994) 3639-3654.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 3639-3654
-
-
Tokarski, J.S.1
Hopfinger, A.J.2
-
71
-
-
0027996507
-
Construction of a molecular shape analysis-three-dimensinoal quantitative structure-analysis relationship for an analog series of pyridobenzodiazepinone inhibitor of muscarinic 2 and 3 receptor
-
Burke, B.J., Dunn, W.J. III and Hopfinger, A.J., Construction of a molecular shape analysis-three-dimensinoal quantitative structure-analysis relationship for an analog series of pyridobenzodiazepinone inhibitor of muscarinic 2 and 3 receptor, J. Med. Chem., 37 (1994) 3775-3788.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 3775-3788
-
-
Burke, B.J.1
Dunn III, W.J.2
Hopfinger, A.J.3
-
72
-
-
0029335446
-
A 3D-QSAR study of anticoccoidial triazines using molecular shape analysis
-
Rhyu, K.B., Patel, H.C. and Hopfinger, A.J., A 3D-QSAR study of anticoccoidial triazines using molecular shape analysis, J. Chem. Inf. Comput. Sci., 35 (1995) 771-778.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 771-778
-
-
Rhyu, K.B.1
Patel, H.C.2
Hopfinger, A.J.3
-
73
-
-
0030240344
-
Conformational analysis, molecular shape comparison, and pharmacophore identification of different allosteric modulators of muscarinic receptors
-
Holzgrabe, U. and Hopfinger, A.J., Conformational analysis, molecular shape comparison, and pharmacophore identification of different allosteric modulators of muscarinic receptors, J. Chem. Inf. Comput. Sci., 36 (1996) 1018-1024.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 1018-1024
-
-
Holzgrabe, U.1
Hopfinger, A.J.2
-
74
-
-
0010782577
-
Molecular similarity concepts: 5. Analysis of steroid protein binding constants
-
Rum, G. and Herndon, W.C., Molecular similarity concepts: 5. Analysis of steroid protein binding constants, J. Am. Chem. Soc., 113 (1991) 9055-9060.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 9055-9060
-
-
Rum, G.1
Herndon, W.C.2
-
75
-
-
0027518573
-
Structure Activity Relationships from Similarity Matrices
-
Good, A.C., So, S. and Richards, W.G., Structure Activity Relationships from Similarity Matrices, J. Med. Chem., 36 (1993) 433-438.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 433-438
-
-
Good, A.C.1
So, S.2
Richards, W.G.3
-
76
-
-
0028881712
-
Quantitative structure-activity relationships (QSARs) of N-terminus fragments of NK1 tachykinin antagonists: A comparison of classical QSARs and three-dimensional QSARs from similarity matrices
-
Horwell, D.C., Howson, W., Higginbottom, M., Naylor, D., Ratcliffe, G.S. and Williams, S., Quantitative structure-activity relationships (QSARs) of N-terminus fragments of NK1 tachykinin antagonists: A comparison of classical QSARs and three-dimensional QSARs from similarity matrices, J. Med. Chem., 38 (1995) 4454-4462.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 4454-4462
-
-
Horwell, D.C.1
Howson, W.2
Higginbottom, M.3
Naylor, D.4
Ratcliffe, G.S.5
Williams, S.6
-
77
-
-
0029243162
-
New molecular shape descriptors: Application in database screening
-
Good, A.C., Ewing, T.J.A., Gschwend, D.A. and Kuntz, I.D., New molecular shape descriptors: Application in database screening, J. Comput.-Aided Mol. Design, 9 (1995) 1-12.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 1-12
-
-
Good, A.C.1
Ewing, T.J.A.2
Gschwend, D.A.3
Kuntz, I.D.4
-
78
-
-
0027017305
-
A fast efficient method for 2D and 3D molecular shape description
-
Bemis, G.W. and Kuntz, I.D., A fast efficient method for 2D and 3D molecular shape description, J. Comput.-Aided Mol. Design, 6 (1992) 607-628.
-
(1992)
J. Comput.-Aided Mol. Design
, vol.6
, pp. 607-628
-
-
Bemis, G.W.1
Kuntz, I.D.2
-
79
-
-
33751390853
-
Similarity searching on CAS registry substances: 1. Global molecular property and generic atom triangle geometric searching
-
Fisanick, W., Cross, K.P. and Rusinko, A. III, Similarity searching on CAS registry substances: 1. Global molecular property and generic atom triangle geometric searching, J. Chem. Inf. Comput. Sci., 32 (1992) 664-674.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 664-674
-
-
Fisanick, W.1
Cross, K.P.2
Rusinko III, A.3
-
80
-
-
0028079323
-
Molecular Surface Recognition by a Computer Vision Based Technique
-
Norel, R., Fischer, D., Wolfson, H.J. and Nussinov, R., Molecular Surface Recognition by a Computer Vision Based Technique, Protein Eng., 7 (1994) 39-46.
-
(1994)
Protein Eng.
, vol.7
, pp. 39-46
-
-
Norel, R.1
Fischer, D.2
Wolfson, H.J.3
Nussinov, R.4
-
81
-
-
0020491251
-
A geometric approach to macromolecule-ligand interactions
-
Kuntz, I.D., Blaney, J.M., Oatley, S.J., Langridge, R. and Ferrin, T.E., A geometric approach to macromolecule-ligand interactions, J. Mol. Biol., 161 (1982) 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
-
82
-
-
0029348572
-
Investigating the extension of pair-wise distance pharmacophore measures to triplet based descriptors
-
Good, A.C. and Kuntz, I.D., Investigating the extension of pair-wise distance pharmacophore measures to triplet based descriptors. J. Comput.-Aided Mol. Design, 9 (1995) 373-379.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 373-379
-
-
Good, A.C.1
Kuntz, I.D.2
-
83
-
-
0000465937
-
Diversity profiling and design using 3D pharmacophores -pharmacophore derived queries (PDQ)
-
Pickett, S.D., Mason, J.S. and Mclay, I.M., Diversity profiling and design using 3D pharmacophores -pharmacophore derived queries (PDQ), J. Chem. Inf. Comput. Sci., 36 (1996) 1214-1233.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 1214-1233
-
-
Pickett, S.D.1
Mason, J.S.2
Mclay, I.M.3
-
85
-
-
1542704507
-
-
Chem-Diverse, developed and distributed by Chemical Deisng Ltd., Roundway House, Cromwell Park, Chipping Norton, Oxon OX7 5SR, U.K.
-
Chem-Diverse, developed and distributed by Chemical Deisng Ltd., Roundway House, Cromwell Park, Chipping Norton, Oxon OX7 5SR, U.K.
-
-
-
-
86
-
-
84951827388
-
Quantification of molecular similarity and its application to combinatorial chemistry
-
Computer-assisted lead finding and optimization. Lausanne, Switzerland, 1996, van de Waterbeemd, H., Testa, B. and Folkers, G.(Eds.) Wiley-VCH, Basel
-
Lewis, R.A., Good, A.C. and Pickett, S.D., Quantification of molecular similarity and its application to combinatorial chemistry, In Computer-assisted lead finding and optimization. Proceedings of the 11th European Symposium on QSAR, Lausanne, Switzerland, 1996, van de Waterbeemd, H., Testa, B. and Folkers, G.(Eds.) Wiley-VCH, Basel, 1997, 135-156.
-
(1997)
Proceedings of the 11th European Symposium on QSAR
, pp. 135-156
-
-
Lewis, R.A.1
Good, A.C.2
Pickett, S.D.3
|