-
1
-
-
0020491251
-
A geometric approach to macromolecule-ligand interaction
-
Kuntz, I.D., Blaney, J.M., Oatley, S.J., Langridge, R. & Ferrin, T.E. (1982). A geometric approach to macromolecule-ligand interaction. J. Mol. Biol. 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
-
2
-
-
0028412035
-
FLOG: A system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure
-
Miller, M.D., Sheridan, R.P., Kearsley, S.K. & Underwood, D.J., (1994). FLOG: a system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure. J, Comput. Aided Mol. Des. 8, 153-174.
-
(1994)
J, Comput. Aided Mol. Des.
, vol.8
, pp. 153-174
-
-
Miller, M.D.1
Sheridan, R.P.2
Kearsley, S.K.3
Underwood, D.J.4
-
3
-
-
0025135112
-
Automated docking of substrates to proteins by simulated annealing
-
Goodsell, D.S. & Olson, A.J. (1990). Automated docking of substrates to proteins by simulated annealing. Proteins 8, 195-202.
-
(1990)
Proteins
, vol.8
, pp. 195-202
-
-
Goodsell, D.S.1
Olson, A.J.2
-
4
-
-
0027607428
-
Molecular recognition using a binary genetic search algorithm
-
Payne, A.W.R. & Glen, R.C. (1983). Molecular recognition using a binary genetic search algorithm. J. Mol. Graphics 11, 74-123.
-
(1983)
J. Mol. Graphics
, vol.11
, pp. 74-123
-
-
Payne, A.W.R.1
Glen, R.C.2
-
5
-
-
0022993246
-
Docking flexible ligands to macromolecular receptors by molecular shape
-
DesJarlais, R.L, Sheridan, R.P., Dixon, J.S., Kuntz, I.D. & Venkataraghavan, R. (1986). Docking flexible ligands to macromolecular receptors by molecular shape. J. Med. Chem. 29, 2149-2153.
-
(1986)
J. Med. Chem.
, vol.29
, pp. 2149-2153
-
-
DesJarlais, R.L.1
Sheridan, R.P.2
Dixon, J.S.3
Kuntz, I.D.4
Venkataraghavan, R.5
-
6
-
-
84986467005
-
Conformational analysis of flexible ligands in macromolecular receptor sites
-
Leach, A.R. & Kuntz, I.D. (1992). Conformational analysis of flexible ligands in macromolecular receptor sites. J. Comp. Chem. 13, 730-748.
-
(1992)
J. Comp. Chem.
, vol.13
, pp. 730-748
-
-
Leach, A.R.1
Kuntz, I.D.2
-
7
-
-
0029197510
-
Time-efficient docking of flexible ligands into active sites of proteins
-
(Rawlings, C., Clark, D., Altman, R., Hunter, L., Lengauer, T. & Wodak, S., eds), AAAI Press, Menlo Park, CA
-
Rarey, M., Kramer, B. & Lengauer, T. (1995). Time-efficient docking of flexible ligands into active sites of proteins. In ISMB-95 Proceedings. Third International Conference on Intelligent Systems for Molecular Biology (Rawlings, C., Clark, D., Altman, R., Hunter, L., Lengauer, T. & Wodak, S., eds), pp.300-308, AAAI Press, Menlo Park, CA.
-
(1995)
ISMB-95 Proceedings. Third International Conference on Intelligent Systems for Molecular Biology
, pp. 300-308
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
-
8
-
-
0027985242
-
Rational automatic search method for stable docking models of protein and ligand
-
Mizutani, M.Y., Tomioka, N. & Ital, A. (1994). Rational automatic search method for stable docking models of protein and ligand. J. Mol. Biol. 243, 310-326.
-
(1994)
J. Mol. Biol.
, vol.243
, pp. 310-326
-
-
Mizutani, M.Y.1
Tomioka, N.2
Ital, A.3
-
9
-
-
84986518987
-
Molecular docking using shape descriptors
-
Shoichet, B.K., Bodian, D.L. & Kuntz, I.D. (1992). Molecular docking using shape descriptors. J. Comp. Chem. 13, 380-397.
-
(1992)
J. Comp. Chem.
, vol.13
, pp. 380-397
-
-
Shoichet, B.K.1
Bodian, D.L.2
Kuntz, I.D.3
-
10
-
-
0021757436
-
A new force field for molecular mechanical simulation of nucleic acids and proteins
-
Weiner, S.J., et. al., & Weiner, P. (1984). A new force field for molecular mechanical simulation of nucleic acids and proteins. J. Am. Chem. Soc. 107, 765-784.
-
(1984)
J. Am. Chem. Soc.
, vol.107
, pp. 765-784
-
-
Weiner, S.J.1
Weiner, P.2
-
11
-
-
0023779259
-
Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis
-
Gilson, M. & Honig, B. (1988). Calculation of the total electrostatic energy of a macromolecular system: solvation energies, binding energies, and conformational analysis. Proteins 4, 7-18.
-
(1988)
Proteins
, vol.4
, pp. 7-18
-
-
Gilson, M.1
Honig, B.2
-
12
-
-
0025785057
-
Protein docking and complementarity
-
Shoichet, B.K. & Kuntz, I.D. (1991). Protein docking and complementarity. J. Mol. Biol. 221, 327-346.
-
(1991)
J. Mol. Biol.
, vol.221
, pp. 327-346
-
-
Shoichet, B.K.1
Kuntz, I.D.2
-
13
-
-
0028454828
-
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
-
Bohm, HJ. (1994). The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure. J. Comput. Aided Mol. Des. 8, 243-256.
-
(1994)
J. Comput. Aided Mol. Des.
, vol.8
, pp. 243-256
-
-
Bohm, H.J.1
-
14
-
-
0027480452
-
Structure-based inhibitor design by using protein models for the development of antiparasitic agents
-
Ring, C.S., et. al., & Cohen, F.E. (1993). Structure-based inhibitor design by using protein models for the development of antiparasitic agents. Proc. Natl. Acad. Sci. USA 90, 3583-3587.
-
(1993)
Proc. Natl. Acad. Sci. USA
, vol.90
, pp. 3583-3587
-
-
Ring, C.S.1
Cohen, F.E.2
-
15
-
-
0030255303
-
Scoring non-covalent ligand-protein interactions: A continuous differentiable function tuned to compute binding affinities
-
in press
-
Jain, A. (1996). Scoring non-covalent ligand-protein interactions: a continuous differentiable function tuned to compute binding affinities. J. Comput. Aided Mol. Des., in press.
-
(1996)
J. Comput. Aided Mol. Des.
-
-
Jain, A.1
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