-
2
-
-
33846524840
-
Integration of virtual and physical screening
-
Fara D.C., et al. Integration of virtual and physical screening. Drug Discov. Today Technol. 3 (2006) 377-385
-
(2006)
Drug Discov. Today Technol.
, vol.3
, pp. 377-385
-
-
Fara, D.C.1
-
3
-
-
33847207834
-
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
-
Eckert H., and Bajorath J. Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches. Drug Discov. Today 12 (2006) 225-233
-
(2006)
Drug Discov. Today
, vol.12
, pp. 225-233
-
-
Eckert, H.1
Bajorath, J.2
-
5
-
-
33745199815
-
Virtual ligand screening: strategies, perspectives and limitations
-
Klebe G. Virtual ligand screening: strategies, perspectives and limitations. Drug Discov. Today 11 (2006) 580-594
-
(2006)
Drug Discov. Today
, vol.11
, pp. 580-594
-
-
Klebe, G.1
-
6
-
-
34249092941
-
Virtual high-throughput screening of molecular databases
-
Seifert M.H.J., et al. Virtual high-throughput screening of molecular databases. Curr. Opin. Drug Discov. Dev. 10 (2007) 298-307
-
(2007)
Curr. Opin. Drug Discov. Dev.
, vol.10
, pp. 298-307
-
-
Seifert, M.H.J.1
-
7
-
-
23044513878
-
Comparing protein-ligand docking programs is difficult
-
Cole J.C., et al. Comparing protein-ligand docking programs is difficult. Proteins 60 (2005) 325-332
-
(2005)
Proteins
, vol.60
, pp. 325-332
-
-
Cole, J.C.1
-
8
-
-
33749260698
-
A critical assessment of docking programs and scoring functions
-
Warren G.L., et al. A critical assessment of docking programs and scoring functions. J. Med. Chem. 49 (2006) 5912-5913
-
(2006)
J. Med. Chem.
, vol.49
, pp. 5912-5913
-
-
Warren, G.L.1
-
9
-
-
33244483907
-
On evaluating molecular-docking methods for pose prediction and enrichment factors
-
Chen H., et al. On evaluating molecular-docking methods for pose prediction and enrichment factors. J. Chem. Inf. Model. 46 (2006) 401-415
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 401-415
-
-
Chen, H.1
-
10
-
-
34247260419
-
Comments on the article 'On evaluating molecular-docking methods for pose prediction and enrichment factors'
-
Perola E., et al. Comments on the article 'On evaluating molecular-docking methods for pose prediction and enrichment factors'. J. Chem. Inf. Comput. Sci. 47 (2007) 251-253
-
(2007)
J. Chem. Inf. Comput. Sci.
, vol.47
, pp. 251-253
-
-
Perola, E.1
-
11
-
-
40649119766
-
On evaluating molecular-docking methods for pose prediction and enrichment factors (Erratum)
-
ASAP Web Release Data 18 Oct. 2007
-
Lovell T., et al. On evaluating molecular-docking methods for pose prediction and enrichment factors (Erratum). J. Chem. Inf. Model (2007) ASAP Web Release Data 18 Oct. 2007
-
(2007)
J. Chem. Inf. Model
-
-
Lovell, T.1
-
12
-
-
33748667774
-
Consensus scoring for protein-ligand interactions
-
Feher M. Consensus scoring for protein-ligand interactions. Drug Discov. Today 11 (2006) 421-428
-
(2006)
Drug Discov. Today
, vol.11
, pp. 421-428
-
-
Feher, M.1
-
13
-
-
33644862638
-
Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: ranking, voting and consensus scoring
-
Zhang Q., and Muegge I. Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: ranking, voting and consensus scoring. J. Med. Chem. 49 (2006) 1536-1548
-
(2006)
J. Med. Chem.
, vol.49
, pp. 1536-1548
-
-
Zhang, Q.1
Muegge, I.2
-
14
-
-
33846212271
-
Comparison of shape-matching and docking as virtual screening tools
-
Hawkins P.C.D., et al. Comparison of shape-matching and docking as virtual screening tools. J. Med. Chem. 50 (2007) 74-82
-
(2007)
J. Med. Chem.
, vol.50
, pp. 74-82
-
-
Hawkins, P.C.D.1
-
15
-
-
34547673017
-
Comparison of topological, shape, and docking methods in virtual screening
-
McGaughey G.B., et al. Comparison of topological, shape, and docking methods in virtual screening. J. Chem. Inf. Model. 47 (2007) 1504-1519
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1504-1519
-
-
McGaughey, G.B.1
-
16
-
-
33749513370
-
Scoring functions for protein-ligand docking
-
Jain A.N. Scoring functions for protein-ligand docking. Curr. Protein Pept. Sci. 7 (2006) 407-420
-
(2006)
Curr. Protein Pept. Sci.
, vol.7
, pp. 407-420
-
-
Jain, A.N.1
-
17
-
-
34249278087
-
Ranking poses in structure-based lead discovery and optimization: current trends in scoring function development
-
Rajamani R., and Good A.C. Ranking poses in structure-based lead discovery and optimization: current trends in scoring function development. Curr. Opin. Drug Discov. Dev. 10 (2007) 308-315
-
(2007)
Curr. Opin. Drug Discov. Dev.
, vol.10
, pp. 308-315
-
-
Rajamani, R.1
Good, A.C.2
-
18
-
-
33749242759
-
Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding
-
Tirado-Rives J., and Jorgensen W.L. Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding. J. Med. Chem. 49 (2006) 5880-5884
-
(2006)
J. Med. Chem.
, vol.49
, pp. 5880-5884
-
-
Tirado-Rives, J.1
Jorgensen, W.L.2
-
19
-
-
36049017659
-
Confine-and-release method: obtaining correct binding free energies in the presence of protein conformational change
-
Mobley D.L., et al. Confine-and-release method: obtaining correct binding free energies in the presence of protein conformational change. J. Chem. Theory Comput. 3 (2007) 1231-1235
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1231-1235
-
-
Mobley, D.L.1
-
20
-
-
33846822002
-
Ligand configurational entropy and protein binding
-
Chang C.A., et al. Ligand configurational entropy and protein binding. Proc. Natl. Acad. Sci. U.S.A. 104 (2007) 1534-1539
-
(2007)
Proc. Natl. Acad. Sci. U.S.A.
, vol.104
, pp. 1534-1539
-
-
Chang, C.A.1
-
21
-
-
33646833091
-
Structure selection for protein kinase docking and virtual screening: homology models or crystal structures?
-
Rockey W.M., and Elcock A.H. Structure selection for protein kinase docking and virtual screening: homology models or crystal structures?. Curr. Protein Pep. Sci. 7 (2006) 437-457
-
(2006)
Curr. Protein Pep. Sci.
, vol.7
, pp. 437-457
-
-
Rockey, W.M.1
Elcock, A.H.2
-
22
-
-
30444442998
-
Protein structures in virtual screening: a case study with CDK2
-
Thomas M.P., et al. Protein structures in virtual screening: a case study with CDK2. J. Med. Chem. 49 (2006) 92-104
-
(2006)
J. Med. Chem.
, vol.49
, pp. 92-104
-
-
Thomas, M.P.1
-
23
-
-
26444586139
-
Modeling water molecules in protein-ligand docking using GOLD
-
Verdonk M.L., et al. Modeling water molecules in protein-ligand docking using GOLD. J. Med. Chem. 48 (2005) 6504-6515
-
(2005)
J. Med. Chem.
, vol.48
, pp. 6504-6515
-
-
Verdonk, M.L.1
-
24
-
-
1442351132
-
Protein flexibility in ligand docking and virtual screening to protein kinases
-
Cavasotto C.N., and Abagyan R.A. Protein flexibility in ligand docking and virtual screening to protein kinases. J. Mol. Biol. 337 (2004) 209-225
-
(2004)
J. Mol. Biol.
, vol.337
, pp. 209-225
-
-
Cavasotto, C.N.1
Abagyan, R.A.2
-
25
-
-
27644453181
-
The challenge of considering receptor flexibility in ligand docking and virtual screening
-
Cavasotto C.N., et al. The challenge of considering receptor flexibility in ligand docking and virtual screening. Curr. Comput. Aid. Drug Des. 1 (2005) 423-440
-
(2005)
Curr. Comput. Aid. Drug Des.
, vol.1
, pp. 423-440
-
-
Cavasotto, C.N.1
-
26
-
-
31544450787
-
Novel procedure for modeling ligand/receptor induced fit effects
-
Sherman W., et al. Novel procedure for modeling ligand/receptor induced fit effects. J. Med. Chem. 49 (2006) 534-553
-
(2006)
J. Med. Chem.
, vol.49
, pp. 534-553
-
-
Sherman, W.1
-
27
-
-
33749242403
-
PMF scoring revisited
-
Muegge I. PMF scoring revisited. J. Med. Chem. 49 (2006) 5895-5902
-
(2006)
J. Med. Chem.
, vol.49
, pp. 5895-5902
-
-
Muegge, I.1
-
28
-
-
26444588137
-
DrugScoreCSD - knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native poses and better affinity prediction
-
Velec H.F.G., et al. DrugScoreCSD - knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native poses and better affinity prediction. J. Med. Chem. 48 (2005) 6296-6303
-
(2005)
J. Med. Chem.
, vol.48
, pp. 6296-6303
-
-
Velec, H.F.G.1
-
29
-
-
33750124980
-
Extra precision Glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
-
Friesner R.A., et al. Extra precision Glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. J. Med. Chem. 49 (2006) 6177-6198
-
(2006)
J. Med. Chem.
, vol.49
, pp. 6177-6198
-
-
Friesner, R.A.1
-
30
-
-
34547661861
-
Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets
-
Zhou Z., et al. Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. J. Chem. Inf. Model. 47 (2007) 1599-1608
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1599-1608
-
-
Zhou, Z.1
-
31
-
-
26444468103
-
General and targeted statistical potentials for protein-ligand interactions
-
Mooij W.T.M., and Verdonk M.L. General and targeted statistical potentials for protein-ligand interactions. Proteins 61 (2005) 272-287
-
(2005)
Proteins
, vol.61
, pp. 272-287
-
-
Mooij, W.T.M.1
Verdonk, M.L.2
-
32
-
-
22244451417
-
Large-scale validation of a quantum mechanics based scoring function: predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes
-
Raha K., and Merz K.M. Large-scale validation of a quantum mechanics based scoring function: predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes. J. Med. Chem. 48 (2005) 4558-4575
-
(2005)
J. Med. Chem.
, vol.48
, pp. 4558-4575
-
-
Raha, K.1
Merz, K.M.2
-
33
-
-
20344403522
-
Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach
-
Cho A.E., et al. Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach. J. Comput. Chem. 26 (2005) 915-931
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 915-931
-
-
Cho, A.E.1
-
34
-
-
33244478322
-
Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes
-
Oda A., et al. Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes. J. Chem. Inf. Model. 46 (2006) 380-391
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 380-391
-
-
Oda, A.1
-
35
-
-
33746867935
-
GFscore: a general nonlinear consensus scoring function for high-throughput docking
-
Betzi S., et al. GFscore: a general nonlinear consensus scoring function for high-throughput docking. J. Chem. Inf. Model. 46 (2006) 1704-1712
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1704-1712
-
-
Betzi, S.1
-
36
-
-
34247262566
-
Supervised consensus scoring for docking and virtual screening
-
Teramoto R., and Fukunishi H. Supervised consensus scoring for docking and virtual screening. J. Chem. Inf. Model. 47 (2007) 526-534
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 526-534
-
-
Teramoto, R.1
Fukunishi, H.2
-
37
-
-
33847347192
-
Diverse, high-quality test set for the validation of protein-ligand docking performance
-
Hartshorn M.J., et al. Diverse, high-quality test set for the validation of protein-ligand docking performance. J. Med. Chem. 50 (2007) 726-741
-
(2007)
J. Med. Chem.
, vol.50
, pp. 726-741
-
-
Hartshorn, M.J.1
-
38
-
-
33750991346
-
Benchmarking sets for molecular docking
-
Huang N., et al. Benchmarking sets for molecular docking. J. Med. Chem. 49 (2006) 6789-6801
-
(2006)
J. Med. Chem.
, vol.49
, pp. 6789-6801
-
-
Huang, N.1
-
39
-
-
33646740651
-
Parameter estimation for scoring protein-ligand interactions using negative training data
-
Pham T.A., and Jain A.N. Parameter estimation for scoring protein-ligand interactions using negative training data. J. Med. Chem. 49 (2006) 5856-5868
-
(2006)
J. Med. Chem.
, vol.49
, pp. 5856-5868
-
-
Pham, T.A.1
Jain, A.N.2
-
40
-
-
0034959530
-
Large-scale virtual screening for discovering leads in the postgenomic era
-
Waszkowycz B., et al. Large-scale virtual screening for discovering leads in the postgenomic era. IBM Syst. J. 40 (2001) 360-376
-
(2001)
IBM Syst. J.
, vol.40
, pp. 360-376
-
-
Waszkowycz, B.1
-
41
-
-
33947280523
-
Lead-like, drug-like or 'Pub-like': how different are they?
-
Oprea T.I., et al. Lead-like, drug-like or 'Pub-like': how different are they?. J. Comput. Aid. Mol. Des. 21 (2007) 113-119
-
(2007)
J. Comput. Aid. Mol. Des.
, vol.21
, pp. 113-119
-
-
Oprea, T.I.1
-
42
-
-
33745384959
-
Ligand bias of scoring functions in structure-based virtual screening
-
Jacobsson M., and Karlén A. Ligand bias of scoring functions in structure-based virtual screening. J. Chem. Inf. Model. 46 (2006) 1334-1343
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1334-1343
-
-
Jacobsson, M.1
Karlén, A.2
-
43
-
-
34547676154
-
Unbiasing scoring functions: a new normalization and rescoring strategy
-
Carta G., et al. Unbiasing scoring functions: a new normalization and rescoring strategy. J. Chem. Inf. Model. 47 (2007) 1564-1571
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1564-1571
-
-
Carta, G.1
-
44
-
-
33745595051
-
Minimizing false positives in kinase virtual screens
-
Perola E. Minimizing false positives in kinase virtual screens. Proteins 64 (2006) 422-435
-
(2006)
Proteins
, vol.64
, pp. 422-435
-
-
Perola, E.1
-
45
-
-
0346962971
-
Structural Interaction Fingerprint (SiFT): a novel method for analyzing three-dimensional protein-ligand binding interactions
-
Deng Z., et al. Structural Interaction Fingerprint (SiFT): a novel method for analyzing three-dimensional protein-ligand binding interactions. J. Med. Chem. 47 (2004) 337-344
-
(2004)
J. Med. Chem.
, vol.47
, pp. 337-344
-
-
Deng, Z.1
-
46
-
-
3343004430
-
The FlexX database docking environment - rational extraction of receptor based pharmacophores
-
Claussen H., et al. The FlexX database docking environment - rational extraction of receptor based pharmacophores. Curr. Drug Discov. Technol. 1 (2004) 49-60
-
(2004)
Curr. Drug Discov. Technol.
, vol.1
, pp. 49-60
-
-
Claussen, H.1
-
47
-
-
34249038325
-
Lead optimization via high-throughput molecular docking
-
Joseph-McCarthy D., et al. Lead optimization via high-throughput molecular docking. Curr. Opin. Drug Discov. Dev. 10 (2007) 264-274
-
(2007)
Curr. Opin. Drug Discov. Dev.
, vol.10
, pp. 264-274
-
-
Joseph-McCarthy, D.1
-
48
-
-
33845335781
-
Towards predictive ligand design with free-energy based computational methods?
-
Foloppe N., et al. Towards predictive ligand design with free-energy based computational methods?. Curr. Med. Chem. 13 (2006) 3583-3608
-
(2006)
Curr. Med. Chem.
, vol.13
, pp. 3583-3608
-
-
Foloppe, N.1
-
49
-
-
34249040810
-
Physics-based methods for studying protein-ligand interactions
-
Huang N., and Jacobson M.P. Physics-based methods for studying protein-ligand interactions. Curr. Opin. Drug Discov. Dev. 10 (2007) 325-331
-
(2007)
Curr. Opin. Drug Discov. Dev.
, vol.10
, pp. 325-331
-
-
Huang, N.1
Jacobson, M.P.2
-
50
-
-
33244490820
-
Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening
-
Huang N., et al. Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening. J. Chem. Inf. Model. 46 (2006) 243-253
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 243-253
-
-
Huang, N.1
-
51
-
-
36148998422
-
Improving docking accuracy through molecular mechanics generalized Born optimization and scoring
-
Lee M.R., and Sun Y. Improving docking accuracy through molecular mechanics generalized Born optimization and scoring. J. Chem. Theory Comput. 3 (2007) 1106-1119
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1106-1119
-
-
Lee, M.R.1
Sun, Y.2
-
52
-
-
34547666868
-
Rapid estimation of relative protein-ligand binding affinities using a high-throughput version of MM-PBSA
-
Brown S.P., and Muchmore S.W. Rapid estimation of relative protein-ligand binding affinities using a high-throughput version of MM-PBSA. J. Chem. Inf. Model. 47 (2007) 1493-1503
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1493-1503
-
-
Brown, S.P.1
Muchmore, S.W.2
-
53
-
-
20444377245
-
Validation and use of the MM-PBSA approach for drug discovery
-
Kuhn B., et al. Validation and use of the MM-PBSA approach for drug discovery. J. Med. Chem. 48 (2005) 4040-4048
-
(2005)
J. Med. Chem.
, vol.48
, pp. 4040-4048
-
-
Kuhn, B.1
-
54
-
-
34547440762
-
Whither Combine? New opportunities for receptor-based QSAR
-
Lushington G.H., et al. Whither Combine? New opportunities for receptor-based QSAR. Curr. Med. Chem. 14 (2007) 1863
-
(2007)
Curr. Med. Chem.
, vol.14
, pp. 1863
-
-
Lushington, G.H.1
-
55
-
-
33749598013
-
Cheminformatics analysis and learning in a data pipelining environment
-
Hassan M., et al. Cheminformatics analysis and learning in a data pipelining environment. Mol. Divers. 10 (2006) 283-299
-
(2006)
Mol. Divers.
, vol.10
, pp. 283-299
-
-
Hassan, M.1
-
56
-
-
1842450527
-
Identification of compounds with nanomolar binding affinity for Checkpoint Kinase-1 using knowledge-based virtual screening
-
Lyne P.D., et al. Identification of compounds with nanomolar binding affinity for Checkpoint Kinase-1 using knowledge-based virtual screening. J. Med. Chem. 47 (2004) 1962-1968
-
(2004)
J. Med. Chem.
, vol.47
, pp. 1962-1968
-
-
Lyne, P.D.1
-
57
-
-
26844524967
-
Structure-based discovery of a new class of Hsp90 inhibitors
-
Barril X., et al. Structure-based discovery of a new class of Hsp90 inhibitors. Bioorg. Med. Chem. Lett. 15 (2005) 5187-5191
-
(2005)
Bioorg. Med. Chem. Lett.
, vol.15
, pp. 5187-5191
-
-
Barril, X.1
-
58
-
-
33747254345
-
Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening
-
Foloppe N., et al. Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening. Bioorg. Med. Chem. 14 (2006) 4792-4802
-
(2006)
Bioorg. Med. Chem.
, vol.14
, pp. 4792-4802
-
-
Foloppe, N.1
-
59
-
-
31344459599
-
In silico fragment-based discovery of DPP-IV S1 pocket binders
-
Rummey C., et al. In silico fragment-based discovery of DPP-IV S1 pocket binders. Bioorg. Med. Chem. Lett. 16 (2006) 1405-1409
-
(2006)
Bioorg. Med. Chem. Lett.
, vol.16
, pp. 1405-1409
-
-
Rummey, C.1
-
60
-
-
33144460979
-
In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells
-
Cavasotto C.N., et al. In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells. Bioorg. Med. Chem. Lett. 16 (2006) 1969-1974
-
(2006)
Bioorg. Med. Chem. Lett.
, vol.16
, pp. 1969-1974
-
-
Cavasotto, C.N.1
-
61
-
-
33947727830
-
Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening
-
Kellenberger E., et al. Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening. J. Med. Chem. 50 (2007) 1294-1303
-
(2007)
J. Med. Chem.
, vol.50
, pp. 1294-1303
-
-
Kellenberger, E.1
-
62
-
-
33846039221
-
Identification and optimisation of a series of substituted 5-(1H-pyrazol-3-yl)-thiophene-2-hydroxamic acids as potent histone deacetylase (HDAC) inhibitors
-
Price S., et al. Identification and optimisation of a series of substituted 5-(1H-pyrazol-3-yl)-thiophene-2-hydroxamic acids as potent histone deacetylase (HDAC) inhibitors. Bioorg. Med. Chem. Lett. 17 (2007) 370-375
-
(2007)
Bioorg. Med. Chem. Lett.
, vol.17
, pp. 370-375
-
-
Price, S.1
-
63
-
-
33646107162
-
Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking
-
De Graaf C., et al. Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking. J. Med. Chem. 49 (2006) 2417-2430
-
(2006)
J. Med. Chem.
, vol.49
, pp. 2417-2430
-
-
De Graaf, C.1
-
64
-
-
29544447433
-
Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase
-
Jorgensen W.L., et al. Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg. Med. Chem. Lett. 16 (2006) 663-667
-
(2006)
Bioorg. Med. Chem. Lett.
, vol.16
, pp. 663-667
-
-
Jorgensen, W.L.1
-
65
-
-
33750288698
-
Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization? An evaluation of the linear interaction energy (LIE) method
-
Stjernschantz E., et al. Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization? An evaluation of the linear interaction energy (LIE) method. J. Chem. Inf. Model. 46 (2006) 1972-1983
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1972-1983
-
-
Stjernschantz, E.1
-
66
-
-
34249021392
-
Linear interaction energy (LIE) models for ligand binding in implicit solvent: theory and application to the binding of NNRTIs to HIV-1 reverse transcriptase
-
Su Y., et al. Linear interaction energy (LIE) models for ligand binding in implicit solvent: theory and application to the binding of NNRTIs to HIV-1 reverse transcriptase. J. Chem. Theory Comput. 3 (2007) 256-277
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 256-277
-
-
Su, Y.1
-
67
-
-
34247236710
-
In silico binding free energy predictability by using the linear interaction energy (LIE) method: bromobenzimidazole CK2 inhibitors as a case study
-
Bortolato A., and Moro S. In silico binding free energy predictability by using the linear interaction energy (LIE) method: bromobenzimidazole CK2 inhibitors as a case study. J. Chem. Inf. Model. 47 (2007) 572-582
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 572-582
-
-
Bortolato, A.1
Moro, S.2
-
68
-
-
33645400172
-
A multistep approach to structure-based drug design: studying ligand binding at the human neutrophil elastase
-
Steinbrecher T., et al. A multistep approach to structure-based drug design: studying ligand binding at the human neutrophil elastase. J. Med. Chem. 49 (2006) 1837-1844
-
(2006)
J. Med. Chem.
, vol.49
, pp. 1837-1844
-
-
Steinbrecher, T.1
-
69
-
-
33746872935
-
Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring
-
Lyne P.D., et al. Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring. J. Med. Chem. 49 (2006) 4805-4808
-
(2006)
J. Med. Chem.
, vol.49
, pp. 4805-4808
-
-
Lyne, P.D.1
|