-
1
-
-
33749245117
-
Prediction of Protein-Ligand Interactions. Docking and Scoring: Successes and Gaps
-
and references therein
-
Leach, A. R.; Shoichet, B. K.; Peishoff, C. E. Prediction of Protein-Ligand Interactions. Docking and Scoring: Successes and Gaps. J. Med. Chem. 2006, 49, 5851-5855, and references therein.
-
(2006)
J. Med. Chem
, vol.49
, pp. 5851-5855
-
-
Leach, A.R.1
Shoichet, B.K.2
Peishoff, C.E.3
-
2
-
-
1442351132
-
Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases
-
Cavasotto, C. N.; Abagyan, R. A. Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases. J. Mol. Biol. 2004, 337, 209-225.
-
(2004)
J. Mol. Biol
, vol.337
, pp. 209-225
-
-
Cavasotto, C.N.1
Abagyan, R.A.2
-
3
-
-
42149184268
-
Cross docking of inhibitors into CDK2 structures. 1
-
Duca, J. S.; Elkin, C.; Madison, V. S.; Voigt, J. H. Cross docking of inhibitors into CDK2 structures. 1. J. Chem. Inf. Model. 2008, 48, 659-668.
-
(2008)
J. Chem. Inf. Model
, vol.48
, pp. 659-668
-
-
Duca, J.S.1
Elkin, C.2
Madison, V.S.3
Voigt, J.H.4
-
5
-
-
42149187593
-
Structure-guided discovery of cyclin-dependent kinase inhibitors
-
Fischmann, T. O.; Hruza, A.; Duca, J. S.; Ramanathan, L.; Mayhood, T. et al. Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers (Pept. Sci.) 2008, 89, 372-379.
-
(2008)
Biopolymers (Pept. Sci.)
, vol.89
, pp. 372-379
-
-
Fischmann, T.O.1
Hruza, A.2
Duca, J.S.3
Ramanathan, L.4
Mayhood, T.5
-
7
-
-
35548990194
-
-
Tripos International, St. Louis, MO 63144, U.S.A
-
Tripos International, 1699 South Hanley Rd., St. Louis, MO 63144, U.S.A.
-
(1699)
South Hanley Rd
-
-
-
8
-
-
0028854034
-
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
-
Jones, G.; Willett, P.; Glen, R. Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. J. Mol. Biol. 1995, 245, 43-53.
-
(1995)
J. Mol. Biol
, vol.245
, pp. 43-53
-
-
Jones, G.1
Willett, P.2
Glen, R.3
-
9
-
-
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. 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
-
10
-
-
0028336046
-
Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility
-
Ihlenfeldt, W. D.; Takahashi, Y.; Abe, H.; Sasaki, S. Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility. J. Chem. Inf. Comput. Sci. 1994, 34, 109-116.
-
(1994)
J. Chem. Inf. Comput. Sci
, vol.34
, pp. 109-116
-
-
Ihlenfeldt, W.D.1
Takahashi, Y.2
Abe, H.3
Sasaki, S.4
-
11
-
-
33749260698
-
A critical assessment of docking programs and scoring functions
-
Warren, G. L.; Andrews, C. W.; Capelli, A. M.; Clarke, B.; LaLonde, J. et al. A critical assessment of docking programs and scoring functions. J. Med. Chem. 2006, 49, 5912-5931.
-
(2006)
J. Med. Chem
, vol.49
, pp. 5912-5931
-
-
Warren, G.L.1
Andrews, C.W.2
Capelli, A.M.3
Clarke, B.4
LaLonde, J.5
-
12
-
-
12144289984
-
Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
-
(a) Friesner, R. A.; Banks, J. L.; Murphy, R. B.; Halgren, T. A.; Klicic, J. J. et al. Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J. Med. Chem. 2004, 47, 1739-1749.
-
(2004)
J. Med. Chem
, vol.47
, pp. 1739-1749
-
-
Friesner, R.A.1
Banks, J.L.2
Murphy, R.B.3
Halgren, T.A.4
Klicic, J.J.5
-
13
-
-
33750124980
-
Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
-
(b) Friesner, R. A.; Murphy, R. B.; Repasky, M. P.; Frye, L. L.; Greenwood, J. R. et al. Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. J. Med. Chem. 2006, 49, 6177-6196.
-
(2006)
J. Med. Chem
, vol.49
, pp. 6177-6196
-
-
Friesner, R.A.1
Murphy, R.B.2
Repasky, M.P.3
Frye, L.L.4
Greenwood, J.R.5
-
14
-
-
34250832783
-
QSAR Analyses of Skin Penetration Enhancers
-
Iyer, M.; Zheng, T.; Hopfinger, A. J.; Tseng, Y. J. QSAR Analyses of Skin Penetration Enhancers. J. Chem. Inf. Model. 2007, 47, 1130-1149.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 1130-1149
-
-
Iyer, M.1
Zheng, T.2
Hopfinger, A.J.3
Tseng, Y.J.4
-
16
-
-
0031599142
-
-
Matsumoto, M.; Nishimura, T. Mersenne Twister: A 623-Dimensionally Equid-istributed Uniform Pseudo-Random Number Generator. ACM Trans. Model. Comput. Simul. (TOMACS) 1998, 8, 3-30.
-
(b) Matsumoto, M.; Nishimura, T. Mersenne Twister: A 623-Dimensionally Equid-istributed Uniform Pseudo-Random Number Generator. ACM Trans. Model. Comput. Simul. (TOMACS) 1998, 8, 3-30.
-
-
-
-
18
-
-
42149184095
-
-
All histograms are centered, which means, e.g, a bin labeled with 10% contains items from 5-15
-
All histograms are centered, which means, e.g., a bin labeled with 10% contains items from 5-15%.
-
-
-
|