-
1
-
-
0041936278
-
The development of version-3 and version-4 of the Cambridge Structural Database system
-
Allen F. H., Davies J. E., Galloy J. J., Johnson O., Kennard O., Macrae C. F., Mitchell E. M., Mitchell G. F., Smith J. M., Watson D. G. The development of version-3 and version-4 of the Cambridge Structural Database system. J. Chem. Info. Comput. Sci. 31:1991;187-204.
-
(1991)
J. Chem. Info. Comput. Sci.
, vol.31
, pp. 187-204
-
-
Allen, F.H.1
Davies, J.E.2
Galloy, J.J.3
Johnson, O.4
Kennard, O.5
Macrae, C.F.6
Mitchell, E.M.7
Mitchell, G.F.8
Smith, J.M.9
Watson, D.G.10
-
2
-
-
0017411710
-
The Protein Data Bank: A computer-based archival file for macromolecular structures
-
Bernstein F. C., Koetzle T. F., Williams G. J. B., Meyer E. F. Jr, Brice M. D., Rodgers J. R., Kennard O., Shimanouchi T., Tasumi M. The Protein Data Bank: a computer-based archival file for macromolecular structures. J. Mol. Biol. 112:1977;535-542.
-
(1977)
J. Mol. Biol.
, vol.112
, pp. 535-542
-
-
Bernstein, F.C.1
Koetzle, T.F.2
Williams, G.J.B.3
Meyer E.F., Jr.4
Brice, M.D.5
Rodgers, J.R.6
Kennard, O.7
Shimanouchi, T.8
Tasumi, M.9
-
3
-
-
0026813925
-
The computer program LUDI: A new method for the de novo design of enzyme inhibitors
-
Böhm H.-J. The computer program LUDI: a new method for the de novo design of enzyme inhibitors. J. Comput. Aided Mol. Des. 6:1992a;61-78.
-
(1992)
J. Comput. Aided Mol. Des.
, vol.6
, pp. 61-78
-
-
Böhm, H.-J.1
-
4
-
-
0027027467
-
LUDI: Rule-based automatic design of new substituents for enzyme inhibitors
-
Böhm H.-J. LUDI: rule-based automatic design of new substituents for enzyme inhibitors. J. Comput. Aided Mol. Des. 6:1992b;593-606.
-
(1992)
J. Comput. Aided Mol. Des.
, vol.6
, pp. 593-606
-
-
Böhm, H.-J.1
-
5
-
-
0000926133
-
Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase
-
Bolin J. T., Filman D. J., Matthews D. A., Hamlin R. C., Kraut J. Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase. J. Biol. Chem. 257:1982;3650-3662.
-
(1982)
J. Biol. Chem.
, vol.257
, pp. 3650-3662
-
-
Bolin, J.T.1
Filman, D.J.2
Matthews, D.A.3
Hamlin, R.C.4
Kraut, J.5
-
6
-
-
0027935984
-
Structural-analysis of inositol monophosphatase complexes with substrates
-
Bone R., Frank L., Springer J. P., Pollack S. J., Osborne S., Atack J. R., Knowles M. R., McAllister G., Ragan C. I., Broughton H. B., Baker R., Fletcher S. R. Structural-analysis of inositol monophosphatase complexes with substrates. Biochemistry. 33:1994;9460-9467.
-
(1994)
Biochemistry
, vol.33
, pp. 9460-9467
-
-
Bone, R.1
Frank, L.2
Springer, J.P.3
Pollack, S.J.4
Osborne, S.5
Atack, J.R.6
Knowles, M.R.7
McAllister, G.8
Ragan, C.I.9
Broughton, H.B.10
Baker, R.11
Fletcher, S.R.12
-
7
-
-
0031261930
-
IsoStar: A library of information about nonbonded interactions
-
Bruno I. J., Cole J. C., Lommerse J. P. M., Rowland R. S., Taylor R., Verdonk M. L. IsoStar: a library of information about nonbonded interactions. J. Comput. Aided Mol. Des. 11:1997;525-537.
-
(1997)
J. Comput. Aided Mol. Des.
, vol.11
, pp. 525-537
-
-
Bruno, I.J.1
Cole, J.C.2
Lommerse, J.P.M.3
Rowland, R.S.4
Taylor, R.5
Verdonk, M.L.6
-
8
-
-
0344617451
-
-
Bruno I. J., Cole J. C., Lommerse J. P. M., Rowland R. S., Taylor R., Verdonk M. L. IsoStar ver. 1.1. 1998.
-
(1998)
IsoStar Ver. 1.1
-
-
Bruno, I.J.1
Cole, J.C.2
Lommerse, J.P.M.3
Rowland, R.S.4
Taylor, R.5
Verdonk, M.L.6
-
9
-
-
0027219536
-
Multiple copy simultaneous search and construction of ligands in binding sites - application to inhibitors of HIV-1 aspartic proteinase
-
Caflisch A., Miranker A., Karplus M. Multiple copy simultaneous search and construction of ligands in binding sites - application to inhibitors of HIV-1 aspartic proteinase. J. Med. Chem. 36:1993;2142-2167.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 2142-2167
-
-
Caflisch, A.1
Miranker, A.2
Karplus, M.3
-
10
-
-
0023751431
-
Comparative molecular-field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer R. D., Patterson D. E., Bunce J. D. Comparative molecular-field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110:1988;5959-5967.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
11
-
-
0024549279
-
Automated site-directed drug design - A general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces
-
Danziger D. J., Dean P. M. Automated site-directed drug design - a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces. Proc. Roy. Soc. ser. B. 236:1989a;101-114.
-
(1989)
Proc. Roy. Soc. Ser. B
, vol.236
, pp. 101-114
-
-
Danziger, D.J.1
Dean, P.M.2
-
12
-
-
0024498660
-
Automated site-directed drug design - The prediction and observation of ligand point positions at hydrogen-bonding regions on protein surfaces
-
Danziger D. J., Dean P. M. Automated site-directed drug design - the prediction and observation of ligand point positions at hydrogen-bonding regions on protein surfaces. Proc. Roy. Soc. ser. B. 236:1989b;115-124.
-
(1989)
Proc. Roy. Soc. Ser. B
, vol.236
, pp. 115-124
-
-
Danziger, D.J.1
Dean, P.M.2
-
13
-
-
0028282687
-
HOOK - A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding-site
-
Eisen M. B., Wiley D. C., Karplus M., Hubbard R. E. HOOK - a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding-site. Proteins: Struct. Funct. Genet. 19:1994;199-221.
-
(1994)
Proteins: Struct. Funct. Genet.
, vol.19
, pp. 199-221
-
-
Eisen, M.B.1
Wiley, D.C.2
Karplus, M.3
Hubbard, R.E.4
-
14
-
-
0027586682
-
SPROUT - A program for structure generation
-
Gillet V., Johnson A. P., Mata P., Sike S., Williams P. SPROUT - a program for structure generation. J. Comp. Aided Mol. Design. 7:1993;127-153.
-
(1993)
J. Comp. Aided Mol. Design
, vol.7
, pp. 127-153
-
-
Gillet, V.1
Johnson, A.P.2
Mata, P.3
Sike, S.4
Williams, P.5
-
15
-
-
0021871375
-
A computational procedure for determining energetically favorable binding sites on biologically important molecules
-
Goodford P. J. A computational procedure for determining energetically favorable binding sites on biologically important molecules. J. Med. Chem. 28:1985;849-857.
-
(1985)
J. Med. Chem.
, vol.28
, pp. 849-857
-
-
Goodford, P.J.1
-
16
-
-
0028854034
-
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
-
Jones G., Willett P., Glen R. C. Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. J. Mol. Biol. 245:1995;43-53.
-
(1995)
J. Mol. Biol.
, vol.245
, pp. 43-53
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
-
17
-
-
0031552362
-
Development and validation of a genetic algorithm for flexible docking
-
Jones G., Willett P., Glen R. C., Leach A. R., Taylor R. Development and validation of a genetic algorithm for flexible docking. J. Mol. Biol. 267:1997;727-748.
-
(1997)
J. Mol. Biol.
, vol.267
, pp. 727-748
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
Leach, A.R.4
Taylor, R.5
-
18
-
-
0026292147
-
HINT - A new method of empirical hydrophobic field calculation for CoMFA
-
Kellogg G. E., Semus S. F., Abraham D. J. HINT - a new method of empirical hydrophobic field calculation for CoMFA. J. Comput. Aided Mol. Des. 5:1991;545-552.
-
(1991)
J. Comput. Aided Mol. Des.
, vol.5
, pp. 545-552
-
-
Kellogg, G.E.1
Semus, S.F.2
Abraham, D.J.3
-
19
-
-
0028287528
-
The use of composite crystal-field environments in molecular recognition and the de novo design of protein ligands
-
Klebe G. The use of composite crystal-field environments in molecular recognition and the de novo design of protein ligands. J. Mol. Biol. 237:1994;212-235.
-
(1994)
J. Mol. Biol.
, vol.237
, pp. 212-235
-
-
Klebe, G.1
-
20
-
-
0027944195
-
Molecular similarity indexes in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
-
Klebe G., Abraham U., Mietzner T. Molecular similarity indexes 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
-
21
-
-
0020491251
-
A geometric approach to macromolecule-ligand interactions
-
Kuntz I. D., Blaney J. M., Oatley S. J., Langridge R., 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
-
22
-
-
0029895576
-
X-SITE: Use of empirically derived atomic packing preferences to identify favourable interaction regions in the binding sites of proteins
-
Laskowski R. A., Thornton J. M., Humblet C., Singh J. X-SITE: use of empirically derived atomic packing preferences to identify favourable interaction regions in the binding sites of proteins. J. Mol. Biol. 259:1996;175-201.
-
(1996)
J. Mol. Biol.
, vol.259
, pp. 175-201
-
-
Laskowski, R.A.1
Thornton, J.M.2
Humblet, C.3
Singh, J.4
-
23
-
-
0028412035
-
FLOG: A system to select "quasi-flexible" ligands complementary to a receptor of known three-dimensional structure
-
Miller M. D., Kearsley S. K., Underwood D. J., Sheridan R. P. FLOG: a system to select "quasi-flexible" ligands complementary to a receptor of known three-dimensional structure. J. Comput. Aided Mol. Des. 8:1994;153-174.
-
(1994)
J. Comput. Aided Mol. Des.
, vol.8
, pp. 153-174
-
-
Miller, M.D.1
Kearsley, S.K.2
Underwood, D.J.3
Sheridan, R.P.4
-
24
-
-
0025916872
-
Functionality maps of binding sites - A multiple copy simultaneous search method
-
Miranker A., Karplus M. Functionality maps of binding sites - a multiple copy simultaneous search method. Proteins: Struct. Funct. Genet. 11:1991;29-34.
-
(1991)
Proteins: Struct. Funct. Genet.
, vol.11
, pp. 29-34
-
-
Miranker, A.1
Karplus, M.2
-
25
-
-
0027235488
-
Three-dimensional structures of the periplasmic lysine-, arginine-, ornithine-binding protein with and without a ligand
-
Oh B.-H., Pandit J., Kang C.-H., Nikaido K., Gokcen S., Ames G. F.-L., Kim S.-H. Three-dimensional structures of the periplasmic lysine-, arginine-, ornithine-binding protein with and without a ligand. J. Biol. Chem. 268:1993;11348-11355.
-
(1993)
J. Biol. Chem.
, vol.268
, pp. 11348-11355
-
-
Oh, B.-H.1
Pandit, J.2
Kang, C.-H.3
Nikaido, K.4
Gokcen, S.5
Ames, G.F.-L.6
Kim, S.-H.7
-
26
-
-
0025770179
-
Modeling of solvent positions around polar groups in proteins
-
Pitt W. R., Goodfellow J. M. Modeling of solvent positions around polar groups in proteins. Protein Eng. 4:1991;531-537.
-
(1991)
Protein Eng.
, vol.4
, pp. 531-537
-
-
Pitt, W.R.1
Goodfellow, J.M.2
-
27
-
-
0000166646
-
AQUARIUS2 - knowledge-based modeling of solvent sites around proteins
-
Pitt W. R., Murray-Rust J., Goodfellow J. M. AQUARIUS2 - knowledge-based modeling of solvent sites around proteins. J. Comput. Chem. 14:1993;1007-1018.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1007-1018
-
-
Pitt, W.R.1
Murray-Rust, J.2
Goodfellow, J.M.3
-
28
-
-
0021205810
-
Novel stereospecificity of the L -arabinose-binding protein
-
Quiocho F. A., Vyas N. K. Novel stereospecificity of the L -arabinose-binding protein. Nature. 310:1984;381-386.
-
(1984)
Nature
, vol.310
, pp. 381-386
-
-
Quiocho, F.A.1
Vyas, N.K.2
-
29
-
-
0024375861
-
Substrate specificity and affinity of a protein modulated by bound water molecules
-
Quiocho F. A., Wilson D. K., Vyas N. K. Substrate specificity and affinity of a protein modulated by bound water molecules. Nature. 340:1989;404-407.
-
(1989)
Nature
, vol.340
, pp. 404-407
-
-
Quiocho, F.A.1
Wilson, D.K.2
Vyas, N.K.3
-
30
-
-
0030599010
-
Predicting receptor-ligand interactions by an incremental construction algorithm
-
Rarey M., Kramer B., Lengauer T., Klebe G. Predicting receptor-ligand interactions by an incremental construction algorithm. J. Mol. Biol. 261:1996;470-489.
-
(1996)
J. Mol. Biol.
, vol.261
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
31
-
-
0027193713
-
GROUPBUILD - A fragment-based method for denovo drug design
-
Rotstein S. H., Murcko M. A. GROUPBUILD - a fragment-based method for denovo drug design. J. Med. Chem. 36:1993;1700-1710.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 1700-1710
-
-
Rotstein, S.H.1
Murcko, M.A.2
-
32
-
-
0026022652
-
A novel method for the modelling of peptide ligands to their receptors
-
Singh J., Saldanha J., Thornton J. M. A novel method for the modelling of peptide ligands to their receptors. Protein Eng. 4:1991;251-261.
-
(1991)
Protein Eng.
, vol.4
, pp. 251-261
-
-
Singh, J.1
Saldanha, J.2
Thornton, J.M.3
-
33
-
-
0012606875
-
-
St. Louis, MO 63144, USA
-
SYBYL, 6.4, 1997, St. Louis, MO 63144, USA.
-
(1997)
SYBYL, 6.4
-
-
-
34
-
-
0016870630
-
An algorithm for subgraph isomorphism
-
Ullmann J. R. An algorithm for subgraph isomorphism. J. Ass. Comput. Mach. 23:1976;31-42.
-
(1976)
J. Ass. Comput. Mach.
, vol.23
, pp. 31-42
-
-
Ullmann, J.R.1
-
35
-
-
0030071809
-
Molecular recognition by proteins: Protein-ligand interactions from a structural perspective
-
Wallace A. C., Laskowski R. A., Singh J., Thornton J. M. Molecular recognition by proteins: protein-ligand interactions from a structural perspective. Biochem. Soc. Trans. 24:1996;280-284.
-
(1996)
Biochem. Soc. Trans.
, vol.24
, pp. 280-284
-
-
Wallace, A.C.1
Laskowski, R.A.2
Singh, J.3
Thornton, J.M.4
-
36
-
-
0026080846
-
Allosteric modifiers of hemoglobin. 2. Crystallographically determined binding-sites and hydrophobic binding interaction analysis of novel hemoglobin oxygen effectors
-
Wireko F. C., Kellogg G. E., Abraham D. J. Allosteric modifiers of hemoglobin. 2. Crystallographically determined binding-sites and hydrophobic binding interaction analysis of novel hemoglobin oxygen effectors. J. Med. Chem. 34:1991;758-767.
-
(1991)
J. Med. Chem.
, vol.34
, pp. 758-767
-
-
Wireko, F.C.1
Kellogg, G.E.2
Abraham, D.J.3
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