-
1
-
-
0001650642
-
Distance geometry in molecular modeling. Perspect
-
Blaney JM, Dixon JS. Distance geometry in molecular modeling. Perspect. Drug Discov Design 1993;1:301-319.
-
(1993)
Drug Discov Design
, vol.1
, pp. 301-319
-
-
Blaney, J.M.1
Dixon, J.S.2
-
4
-
-
0020491251
-
A geometric approach to macromolecule-ligand interaction
-
Kuntz ID, Blaney JM, Oatley SJ, Langridge RL, Ferrin TE. A geometric approach to macromolecule-ligand interaction. 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.L.4
Ferrin, T.E.5
-
5
-
-
0030203710
-
Distributed automated docking of flexible ligands to proteins: Parallel application of AutoDock 2.4
-
Morris GM, Goodsell DS, Huey R, Olson AJ. Distributed automated docking of flexible ligands to proteins: parallel application of AutoDock 2.4. J Comput Aided Mol Des 1996;10:293-304.
-
(1996)
J Comput Aided Mol Des
, vol.10
, pp. 293-304
-
-
Morris, G.M.1
Goodsell, D.S.2
Huey, R.3
Olson, A.J.4
-
6
-
-
0031552362
-
Development and validation of a genetic algorithm for flexible docking
-
Jones G, Willett P, Glen RC, Leach AR, Taylor R. Development and validation of a genetic algorithm for flexible docking. J Mol Biol 1997;267:727-748.
-
(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
-
7
-
-
6244283606
-
Critical evaluation of search algorithms for automated molecular docking and database screening
-
Ewing T, Kuntz ID. Critical evaluation of search algorithms for automated molecular docking and database screening. J Comp Chem 1997;18:1175-1189.
-
(1997)
J Comp Chem
, vol.18
, pp. 1175-1189
-
-
Ewing, T.1
Kuntz, I.D.2
-
8
-
-
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
-
9
-
-
0026813925
-
The computer program LUDI: A new method for the de novo design of enzyme inhibitors
-
Böhm HJ. The computer program LUDI: a new method for the de novo design of enzyme inhibitors. J Comput Aided Mol Des 1992;6:61-78.
-
(1992)
J Comput Aided Mol Des
, vol.6
, pp. 61-78
-
-
Böhm, H.J.1
-
10
-
-
0030154893
-
Hammerhead: Fast, fully automated docking of flexible ligands to protein binding sites
-
Welch W, Ruppert J, Jain AN. Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites. Chemistry and Biology 1996;3:449-462.
-
(1996)
Chemistry and Biology
, vol.3
, pp. 449-462
-
-
Welch, W.1
Ruppert, J.2
Jain, A.N.3
-
11
-
-
0031197206
-
Modern computational chemistry and drug discovery: Structure generating programs
-
Bohacek RS, McMartin C. Modern computational chemistry and drug discovery: structure generating programs. Curr Opin Chem Biol 1997;1:157-161.
-
(1997)
Curr Opin Chem Biol
, vol.1
, pp. 157-161
-
-
Bohacek, R.S.1
McMartin, C.2
-
12
-
-
0028282687
-
HOOK - A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a molecular binding site
-
Eisen MB, Wiley DC, Karplus M, Hubbard RE. HOOK - a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a molecular binding site. Proteins 1994;19:199-221.
-
(1994)
Proteins
, vol.19
, pp. 199-221
-
-
Eisen, M.B.1
Wiley, D.C.2
Karplus, M.3
Hubbard, R.E.4
-
13
-
-
0021757436
-
A new force field for molecular mechanical simulation of nucleic acids and proteins
-
Weiner SJ, et al. A new force field for molecular mechanical simulation of nucleic acids and proteins. J Am Chem Soc 1984;106: 765-784.
-
(1984)
J Am Chem Soc
, vol.106
, pp. 765-784
-
-
Weiner, S.J.1
-
14
-
-
84988053694
-
An all atom force field for simulations of proteins and nucleic acids
-
Weiner SJ, Kollman PA, Nguyen DT, Case DA. An all atom force field for simulations of proteins and nucleic acids. J. Comp. Chem. 1986.7:230-252.
-
(1986)
J. Comp. Chem.
, vol.7
, pp. 230-252
-
-
Weiner, S.J.1
Kollman, P.A.2
Nguyen, D.T.3
Case, D.A.4
-
15
-
-
0027379219
-
Orientational sampling and rigid-body minimization in molecular docking
-
Meng EC, Gschwend DA, Blaney JM, Kuntz ID. Orientational sampling and rigid-body minimization in molecular docking. Proteins 1993;17:266-278.
-
(1993)
Proteins
, vol.17
, pp. 266-278
-
-
Meng, E.C.1
Gschwend, D.A.2
Blaney, J.M.3
Kuntz, I.D.4
-
16
-
-
0030120054
-
Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal
-
Gschwend DA, Kuntz ID. Orientational sampling and rigid-body minimization in molecular docking revisited: on-the-fly optimization and degeneracy removal. J Comput Aided Mol Des 1996;10: 123-132.
-
(1996)
J Comput Aided Mol Des
, vol.10
, pp. 123-132
-
-
Gschwend, D.A.1
Kuntz, I.D.2
-
17
-
-
0029011701
-
A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
-
Cornell WD, et al. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J Am Chem Soc 1995;117:5179-5197.
-
(1995)
J Am Chem Soc
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
-
18
-
-
49149147973
-
Iterative partial equalization of orbital electronegativity-a rapid access to atomic charges
-
Gasteiger J, Marsili M. Iterative partial equalization of orbital electronegativity-a rapid access to atomic charges. Tetrahedron 1980;36:3219-3228.
-
(1980)
Tetrahedron
, vol.36
, pp. 3219-3228
-
-
Gasteiger, J.1
Marsili, M.2
-
23
-
-
0004279414
-
-
San Francisco:University of California
-
Pearlman DA, et al. AMBER 4.1, San Francisco:University of California; 1995.
-
(1995)
AMBER 4.1
-
-
Pearlman, D.A.1
-
24
-
-
84986468608
-
An approach to computing electrostatic charges for molecules
-
Singh UC, Kollman PA. An approach to computing electrostatic charges for molecules. J Comp Chem 1984;5:129-144.
-
(1984)
J Comp Chem
, vol.5
, pp. 129-144
-
-
Singh, U.C.1
Kollman, P.A.2
-
25
-
-
3042524904
-
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges - The RESP model
-
Bayly CI, Kollman PA. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges - the RESP model. J Phys Chem 1993;97:10269-10280.
-
(1993)
J Phys Chem
, vol.97
, pp. 10269-10280
-
-
Bayly, C.I.1
Kollman, P.A.2
-
26
-
-
0031135364
-
A comparison of heuristic search algorithms for molecular docking
-
Westhead DR, Clark DE, Murray CW. A comparison of heuristic search algorithms for molecular docking. J Comput Aided Mol Des 1997;11:209-228.
-
(1997)
J Comput Aided Mol Des
, vol.11
, pp. 209-228
-
-
Westhead, D.R.1
Clark, D.E.2
Murray, C.W.3
-
27
-
-
0344415027
-
-
San Diego: University of California
-
Hart WE. San Diego: University of California; 1996.
-
(1996)
-
-
Hart, W.E.1
-
28
-
-
0028522365
-
A fast and efficient method to generate biologically relevant conformations
-
Klebe G, Mietzner T. A fast and efficient method to generate biologically relevant conformations. J Comput Aided Mol Des 1994;8:583-606.
-
(1994)
J Comput Aided Mol Des
, vol.8
, pp. 583-606
-
-
Klebe, G.1
Mietzner, T.2
|