-
2
-
-
0033559918
-
Hydrogen bonding, hydrophobic interactions, and failure of the rigid receptor hypothesis
-
Davis AM, Teague SJ. Hydrogen bonding, hydrophobic interactions, and failure of the rigid receptor hypothesis. Angew Chem Int Ed 1999;38:736-749
-
(1999)
Angew Chem Int Ed
, vol.38
, pp. 736-749
-
-
Davis, A.M.1
Teague, S.J.2
-
4
-
-
33744551693
-
Structure-based virtual screening of chemical libraries for drug discovery
-
Ghosh S, Nie A, An J, Huang Z. Structure-based virtual screening of chemical libraries for drug discovery. Curr Opin Chem Biol 2006;10:194-202
-
(2006)
Curr Opin Chem Biol
, vol.10
, pp. 194-202
-
-
Ghosh, S.1
Nie, A.2
An, J.3
Huang, Z.4
-
5
-
-
34247390770
-
Molecular field technology applied to virtual screening and finding the bioactive conformation
-
Cheeseright T, Mackey M, Rose S, Vinter A. Molecular field technology applied to virtual screening and finding the bioactive conformation. Exp Opin Drug Discov 2007;2:131-144
-
(2007)
Exp Opin Drug Discov
, vol.2
, pp. 131-144
-
-
Cheeseright, T.1
MacKey, M.2
Rose, S.3
Vinter, A.4
-
6
-
-
77950242195
-
3D quantitative structure-activity relationships: The threedimensional road to lead design in "current methods in medicinal chemistry and biological physics"
-
Taft CA, Carlos HTP, editors Fort P.O., Trivandrum-695 023, Kerala, India ISBN: 81-308-0141-8
-
Leitão A, Andricopulo AA, Montanari CA. 3D quantitative structure-activity relationships: the threedimensional road to lead design in "current methods in medicinal chemistry and biological physics". In: Taft CA, Carlos HTP, editors. (Volume 1). Silva Research Signpost 37/661 (2), Fort P.O., Trivandrum-695 023, Kerala, India; 2007. p. 61-90. ISBN: 81-308-0141-8
-
(2007)
Silva Research Signpost 37/661 (2)
, vol.1
, pp. 61-90
-
-
Leitão, A.1
Andricopulo, A.A.2
Montanari, C.A.3
-
7
-
-
73749087803
-
Molecular fields in drug discovery: Getting old or reaching maturity?
-
published online 14 January 2009, doi: 10.1016/j.drudis.2008.12.006
-
Cross S, Cruciani G. Molecular fields in drug discovery: getting old or reaching maturity? Drug Discov Today 2009: published online 14 January 2009, doi: 10.1016/j.drudis.2008.12.006
-
(2009)
Drug Discov Today
-
-
Cross, S.1
Cruciani, G.2
-
8
-
-
0034213636
-
Predicting blood-brain barrier permeation from threedimensional molecular structure
-
Crivori P, Cruciani G, Carrupt PA, Testa B. Predicting blood-brain barrier permeation from threedimensional molecular structure. J Med Chem 2000;43:2204-2216
-
(2000)
J Med Chem
, vol.43
, pp. 2204-2216
-
-
Crivori, P.1
Cruciani, G.2
Carrupt, P.A.3
Testa, B.4
-
9
-
-
0023751431
-
Comparative molecular field analysis (CoMFA) 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer III RD, Patterson DE, Bunce JD. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 1988;110:5959-5967
-
(1988)
J Am Chem Soc
, vol.110
, pp. 5959-5967
-
-
Cramer III, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
10
-
-
0021871375
-
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
-
Goodford PJ. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. J Med Chem 1985;28:849-857
-
(1985)
J Med Chem
, vol.28
, pp. 849-857
-
-
Goodford, P.J.1
-
11
-
-
0027287506
-
Rational design of potent sialidase-based inhibitors of influenza virus replication
-
von Itzstein M, et al. Rational design of potent sialidase-based inhibitors of influenza virus replication. Nature 1993;363:418-423
-
(1993)
Nature
, vol.363
, pp. 418-423
-
-
Von Itzstein, M.1
-
12
-
-
0036406643
-
A New method to detect related function among proteins independent of sequence and fold homology
-
Schmitt S, Kuhn D, Klebe G. A New method to detect related function among proteins independent of sequence and fold homology. J Mol Bio 2002;323:387-406
-
(2002)
J Mol Bio
, vol.323
, pp. 387-406
-
-
Schmitt, S.1
Kuhn, D.2
Klebe, G.3
-
13
-
-
45349108801
-
Functional classification of protein kinase binding sites using Cavbase
-
Daniel K, Nils W, Eyke H, Gerhard G. Functional classification of protein kinase binding sites using Cavbase. ChemMedChem 2007;2:1432-1447
-
(2007)
ChemMedChem
, vol.2
, pp. 1432-1447
-
-
Daniel, K.1
Nils, W.2
Eyke, H.3
Gerhard, G.4
-
14
-
-
1642540579
-
Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: New pharmacological opportunities due to related binding site recognition
-
Weber A, Casini A, Heine A, et al. Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition. J Med Chem 2003;47:550-557
-
(2003)
J Med Chem
, vol.47
, pp. 550-557
-
-
Weber, A.1
Casini, A.2
Heine, A.3
-
15
-
-
33744935012
-
From the similarity analysis of protein cavities to the functional classification of protein families using cavbase
-
Kuhn D, Weskamp N, Schmitt S, et al. From the similarity analysis of protein cavities to the functional classification of protein families using cavbase. J Mol Biol 2006;359:1023-1044
-
(2006)
J Mol Biol
, vol.359
, pp. 1023-1044
-
-
Kuhn, D.1
Weskamp, N.2
Schmitt, S.3
-
16
-
-
0028452896
-
A search for specificity in DNA-drug interactions
-
Cruciani G, Goodford PJ. A search for specificity in DNA-drug interactions. J Mol Graph 1994;12:116-129
-
(1994)
J Mol Graph
, vol.12
, pp. 116-129
-
-
Cruciani, G.1
Goodford, P.J.2
-
17
-
-
0028800937
-
A novel strategy for improving ligand selectivity in receptor-based drug design
-
Pastor M, Cruciani G. A novel strategy for improving ligand selectivity in receptor-based drug design. J Med Chem 1995;38:4637-4647
-
(1995)
J Med Chem
, vol.38
, pp. 4637-4647
-
-
Pastor, M.1
Cruciani, G.2
-
18
-
-
0035935677
-
Analysis of selective regions in the active sites of human cytochromes P450, 2C8, 2C9, 2C18, and 2C19 homology models using GRID/CPCA
-
Ridderström M, Zamora I, Fjellström O, Andersson TB. Analysis of selective regions in the active sites of human cytochromes P450, 2C8, 2C9, 2C18, and 2C19 homology models using GRID/CPCA. J Med Chem 2001;44:4072-4081
-
(2001)
J Med Chem
, vol.44
, pp. 4072-4081
-
-
Ridderström, M.1
Zamora, I.2
Fjellström, O.3
Andersson, T.B.4
-
19
-
-
85018224302
-
Molecular interaction fields: Application in drug discovery and ADME prediction
-
Cruciani G. Molecular interaction fields: application in drug discovery and ADME prediction. Wiley-VCH, Zurich, 2006
-
(2006)
Wiley-VCH Zurich
-
-
Cruciani, G.1
-
21
-
-
0034632795
-
GRID/CPCA: A new computational tool to design selective ligands
-
Kastenholz MA, Pastor M, Cruciani G, et al. GRID/CPCA: a new computational tool to design selective ligands. J Med Chem 2000;43:3033-3044
-
(2000)
J Med Chem
, vol.43
, pp. 3033-3044
-
-
Kastenholz, M.A.1
Pastor, M.2
Cruciani, G.3
-
22
-
-
3543032186
-
Calorimetry and structure-activity relationships for a series of antimicrobial hydrazides
-
Montanari MLC, Andricopulo AD, Montanari CA. Calorimetry and structure-activity relationships for a series of antimicrobial hydrazides. Thermochimica Acta 2004;417:283-294
-
(2004)
Thermochimica Acta
, vol.417
, pp. 283-294
-
-
Montanari, M.L.C.1
Andricopulo, A.D.2
Montanari, C.A.3
-
23
-
-
52249114682
-
Limitations and lessons in the use of X-ray structural information in drug design
-
Davis AM, St-Gallay SA, Kleywegt GJ. Limitations and lessons in the use of X-ray structural information in drug design. Drug Discov Today 2008;13:831-841
-
(2008)
Drug Discov Today
, vol.13
, pp. 831-841
-
-
Davis, A.M.1
St-Gallay, S.A.2
Kleywegt, G.J.3
-
24
-
-
0037142342
-
Structural differences of matrix metalloproteinases with potential implications for inhibitor selectivity examined by the GRID/CPCA approach
-
Terp GE, Cruciani G, Christensen IT, Jorgensen FS. Structural differences of matrix metalloproteinases with potential implications for inhibitor selectivity examined by the GRID/CPCA approach. J Med Chem 2002;45:2675-2684
-
(2002)
J Med Chem
, vol.45
, pp. 2675-2684
-
-
Terp, G.E.1
Cruciani, G.2
Christensen, I.T.3
Jorgensen, F.S.4
-
25
-
-
0038384701
-
Chemometrical classification of ephrin ligands and Eph kinases using GRID/CPCA approach
-
Myshkin E, Wang B. Chemometrical classification of ephrin ligands and Eph kinases using GRID/CPCA approach. J Chem Inf Comput Sci 2003;43:1004-1010
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 1004-1010
-
-
Myshkin, E.1
Wang, B.2
-
26
-
-
22744436091
-
Structural analysis of isoformspecific inhibitors targeting the tetrahydrobiopterin binding site of human nitric oxide synthases
-
Matter H, Kumar HSA, Fedorov R, et al. Structural analysis of isoformspecific inhibitors targeting the tetrahydrobiopterin binding site of human nitric oxide synthases. J Med Chem 2005;48:4783-4792
-
(2005)
J Med Chem
, vol.48
, pp. 4783-4792
-
-
Matter, H.1
Kumar, H.S.A.2
Fedorov, R.3
-
27
-
-
1842431667
-
Peroxisome proliferatoractivated receptors target family landscape: A chemometrical approach to ligand selectivity based on protein binding site analysis
-
Pirard B. Peroxisome proliferatoractivated receptors target family landscape: a chemometrical approach to ligand selectivity based on protein binding site analysis. J Comput Aided Mol Design 2003;17:785-796
-
(2003)
J Comput Aided Mol Design
, vol.17
, pp. 785-796
-
-
Pirard, B.1
-
28
-
-
26944452838
-
Structure-based approaches to improve selectivity: CDK2-GSK3 binding site analysis
-
Vulpetti A, Crivori P, Cameron A, et al. Structure-based approaches to improve selectivity: CDK2-GSK3 binding site analysis. J Chem Inf Model 2005;45:1282-1290
-
(2005)
J Chem Inf Model
, vol.45
, pp. 1282-1290
-
-
Vulpetti, A.1
Crivori, P.2
Cameron, A.3
-
29
-
-
0347626255
-
Computer modeling of selective regions in the active site of nitric oxide synthases: Implication for the design of isoformselective inhibitors
-
Ji H, Li H, Flinspach M, et al. Computer modeling of selective regions in the active site of nitric oxide synthases: implication for the design of isoformselective inhibitors. J Med Chem 2003;46:5700-5711
-
(2003)
J Med Chem
, vol.46
, pp. 5700-5711
-
-
Ji, H.1
Li, H.2
Flinspach, M.3
-
30
-
-
27444434892
-
MetaSite: Understanding metabolism in human cytochromes from the perspective of the Chemist
-
Cruciani G, Carosati E, De Boeck B, et al. MetaSite: understanding metabolism in human cytochromes from the perspective of the Chemist. J Med Chem 2005;48:6970-6979
-
(2005)
J Med Chem
, vol.48
, pp. 6970-6979
-
-
Cruciani, G.1
Carosati, E.2
De Boeck, B.3
-
31
-
-
0033524009
-
Affinity and selectivity of matrix metalloproteinase inhibitors: A chemometrical study fromthe perspective of ligands and proteins
-
Matter H, Schwab W. Affinity and selectivity of matrix metalloproteinase inhibitors: a chemometrical study fromthe perspective of ligands and proteins. J Med Chem 1999;42:4506-4523
-
(1999)
J Med Chem
, vol.42
, pp. 4506-4523
-
-
Matter, H.1
Schwab, W.2
-
32
-
-
0034073943
-
Chemometric rationalization of the structural andphysicochemical basis for selective cyclooxygenase-2 inhibition: Toward more specific ligands
-
Filipponi E, Cecchetti V, Tabarrini O, et al. Chemometric rationalization of the structural andphysicochemical basis for selective cyclooxygenase-2 inhibition: toward more specific ligands. J Comput AidedMol Des 2000;14:277-291
-
(2000)
J Comput AidedMol des
, vol.14
, pp. 277-291
-
-
Filipponi, E.1
Cecchetti, V.2
Tabarrini, O.3
-
33
-
-
0042307446
-
A homology model of penicillin acylase from Alcaligenes faecalis and in silico evaluation of its selectivity
-
Braiuca P, Ebert C, Fischer L, et al. A homology model of penicillin acylase from Alcaligenes faecalis and in silico evaluation of its selectivity. ChemBioChem 2003;4:615-622
-
(2003)
ChemBioChem
, vol.4
, pp. 615-622
-
-
Braiuca, P.1
Ebert, C.2
Fischer, L.3
-
34
-
-
4043057149
-
An innovative application of the "flexible" GRID/PCA computational method: Study of differences in selectivity between PGAs from Escherichia coli and a Providentia rettgeri mutant
-
Braiuca P, Cruciani G, Ebert C, et al. An innovative application of the "flexible" GRID/PCA computational method: study of differences in selectivity between PGAs from Escherichia coli and a Providentia rettgeri mutant. Biotechnol Prog 2004;20:1025-1031
-
(2004)
Biotechnol Prog
, vol.20
, pp. 1025-1031
-
-
Braiuca, P.1
Cruciani, G.2
Ebert, C.3
-
35
-
-
47349132311
-
An integrated approach to ligandand structure-based drug design: Development and application to a series of serine protease inhibitors
-
Nicolotti O, Miscioscia TF, Carotti A, et al. An integrated approach to ligandand structure-based drug design: development and application to a series of serine protease inhibitors. J Chem Inf Model 2008;48:1211-1226
-
(2008)
J Chem Inf Model
, vol.48
, pp. 1211-1226
-
-
Nicolotti, O.1
Miscioscia, T.F.2
Carotti, A.3
-
36
-
-
0037068492
-
DrugScore meets CoMFA: Adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein
-
Gohlke H, Klebe G. DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein. J Med Chem 2002;45:4153-4170
-
(2002)
J Med Chem
, vol.45
, pp. 4153-4170
-
-
Gohlke, H.1
Klebe, G.2
-
37
-
-
6944226372
-
Structural analysis of CYP2C9 and CYP2C5 and an evaluation of commonly used molecular modeling techniques
-
Afzelius L, Raubacher F, Karlén A, et al. Structural analysis of CYP2C9 and CYP2C5 and an evaluation of commonly used molecular modeling techniques, Drug Metab Dispos 2004;32:1218-1229
-
(2004)
Drug Metab Dispos
, vol.32
, pp. 1218-1229
-
-
Afzelius, L.1
Raubacher, F.2
Karlén, A.3
-
38
-
-
0037030707
-
Structural classification of protein kinases using 3D molecular interaction field analysis of their ligand binding sites: Target family landscapes
-
Naumann T, Matter H. Structural classification of protein kinases using 3D molecular interaction field analysis of their ligand binding sites: target family landscapes. J Med Chem 2002;45:2366-2378
-
(2002)
J Med Chem
, vol.45
, pp. 2366-2378
-
-
Naumann, T.1
Matter, H.2
-
39
-
-
30444435765
-
Matrix metalloproteinase target family landscape: A chemometrical approach to ligand selectivity based on protein binding site analysis
-
Pirard B, Matter H. Matrix metalloproteinase target family landscape: a chemometrical approach to ligand selectivity based on protein binding site analysis. J Med Chem 2006;49:51-69
-
(2006)
J Med Chem
, vol.49
, pp. 51-69
-
-
Pirard, B.1
Matter, H.2
-
40
-
-
3843057862
-
Biology and chemistry of the inhibition of nitric oxide synthases by pteridine-derivatives as therapeutic agents
-
Matter H, Kotsonis P. Biology and chemistry of the inhibition of nitric oxide synthases by pteridine-derivatives as therapeutic agents. Med Res Rev 2004;24:662-684
-
(2004)
Med Res Rev
, vol.24
, pp. 662-684
-
-
Matter, H.1
Kotsonis, P.2
-
41
-
-
3042724842
-
Computational methods for the identification and optimisation of high quality leads
-
Pirard B. Computational methods for the identification and optimisation of high quality leads. Comb Chem High Throughput Screen 2004;7:271-280
-
(2004)
Comb Chem High Throughput Screen
, vol.7
, pp. 271-280
-
-
Pirard, B.1
-
42
-
-
0037297401
-
Insights into the bile acid transportation system: The human ileal lipidbinding protein-cholyltaurine complex and its comparison with homologous structures
-
Kurz M, Brachvogel V, Matter H, et al. Insights into the bile acid transportation system: the human ileal lipidbinding protein-cholyltaurine complex and its comparison with homologous structures. Proteins Struct Funct Genet 2003;50:312-328
-
(2003)
Proteins Struct Funct Genet
, vol.50
, pp. 312-328
-
-
Kurz, M.1
Brachvogel, V.2
Matter, H.3
-
43
-
-
42149127653
-
Estrogen receptor: Structural differences and potential implications on selectivity examined by the GRID/CPCA approach
-
de Menezes IRA, Leitão A, Montanari CA. Estrogen receptor: structural differences and potential implications on selectivity examined by the GRID/CPCA approach. Lett Drug Design Discov 2008;5:182-192
-
(2008)
Lett Drug Design Discov
, vol.5
, pp. 182-192
-
-
De Menezes, I.R.A.1
Leitão, A.2
Montanari, C.A.3
-
44
-
-
33646139411
-
Three-dimensional models of nonsteroidal ligands: A comparative molecular field analysis
-
Menezes IRA, Leitão A, Montanari CA. Three-dimensional models of nonsteroidal ligands: a comparative molecular field analysis. Steroids 2006;71:417-428
-
(2006)
Steroids
, vol.71
, pp. 417-428
-
-
Menezes, I.R.A.1
Leitão, A.2
Montanari, C.A.3
-
45
-
-
0035425503
-
Nitric oxide synthases: Structure, function and inhibition
-
Alderton WK, Cooper CE, Knowles RG. Nitric oxide synthases: Structure, function and inhibition. Biochem J 2001;357:593-615
-
(2001)
Biochem J
, vol.357
, pp. 593-615
-
-
Alderton, W.K.1
Cooper, C.E.2
Knowles, R.G.3
-
46
-
-
27644596457
-
Predicting in vivo drug interactions from in vitro drug discovery data
-
Wienkers LC, Heath TG. Predicting in vivo drug interactions from in vitro drug discovery data. Nat Rev Drug Discov 2005;4:825-833
-
(2005)
Nat Rev Drug Discov
, vol.4
, pp. 825-833
-
-
Wienkers, L.C.1
Heath, T.G.2
-
47
-
-
33644828608
-
Prediction of small-molecule binding to cytochrome P450 3A4: Flexible docking combined with multidimensional QSAR
-
Lill MA, Dobler M, Vedani A. Prediction of small-molecule binding to cytochrome P450 3A4: flexible docking combined with multidimensional QSAR. ChemMedChem 2006;1:73-81
-
(2006)
Chem Med Chem
, vol.1
, pp. 73-81
-
-
Lill, M.A.1
Dobler, M.2
Vedani, A.3
-
49
-
-
37249077414
-
Consensus adaptation of fields for molecular comparison (AFMoC) models incorporate ligand and receptor conformational variability into tailormade scoring functions
-
Breu B, Silber K, andGohlke H. Consensus adaptation of fields for molecular comparison (AFMoC) models incorporate ligand and receptor conformational variability into tailormade scoring functions. J Chem Inf Model 2007;47:2383-2400
-
(2007)
J Chem Inf Model
, vol.47
, pp. 2383-2400
-
-
Breu, B.1
Silber, K.2
Gohlke, H.3
-
50
-
-
0035030734
-
The design, structure, and therapeutic application of matrix metalloprotease inhibitors
-
Skiles JW, Gonnella NC, Jeng AY. The design, structure, and therapeutic application of matrix metalloprotease inhibitors. Curr Med Chem 2001;8:425-474
-
(2001)
Curr Med Chem
, vol.8
, pp. 425-474
-
-
Skiles, J.W.1
Gonnella, N.C.2
Jeng, A.Y.3
-
51
-
-
17944389351
-
Structure-based design and synthesis of a potent matrix metalloproteinase- 13 inhibitor based on a pyrrolidinone scaffold
-
Robinson RP, Laird ER, Blake JF, et al. Structure-based design and synthesis of a potent matrix metalloproteinase- 13 inhibitor based on a pyrrolidinone scaffold. J Med Chem 2000;43:2293-2296
-
(2000)
J Med Chem
, vol.43
, pp. 2293-2296
-
-
Robinson, R.P.1
Laird, E.R.2
Blake, J.F.3
-
52
-
-
0035855834
-
Design and synthesis of matrix metalloproteinase inhibitors guided by molecular modeling. Picking the S1 pocket using conformationally constrained inhibitors
-
Hanessian S, MacKay DB, Moitessier N. Design and synthesis of matrix metalloproteinase inhibitors guided by molecular modeling. Picking the S1 pocket using conformationally constrained inhibitors. J Med Chem 2001;44:3074-3082
-
(2001)
J Med Chem
, vol.44
, pp. 3074-3082
-
-
Hanessian, S.1
MacKay, D.B.2
Moitessier, N.3
-
53
-
-
23644441594
-
Identification of potent and selective MMP-13 inhibitors
-
Wu J, Rush TS III, Hotchandani R, et al. Identification of potent and selective MMP-13 inhibitors. Bioorg Med Chem Lett 2005;15:4105-4109
-
(2005)
Bioorg Med Chem Lett
, vol.15
, pp. 4105-4109
-
-
Wu, J.1
Rush Ts, I.I.I.2
Hotchandani, R.3
-
54
-
-
10444280878
-
Strategies to overcome resistance to targeted protein kinase inhibitors
-
Daub H, Specht K, Ullrich A. Strategies to overcome resistance to targeted protein kinase inhibitors. Nat Ver Drug Discov 2004;3:1001-1010
-
(2004)
Nat Ver Drug Discov
, vol.3
, pp. 1001-1010
-
-
Daub, H.1
Specht, K.2
Ullrich, A.3
-
55
-
-
0034710718
-
GRID-independent descriptors (GRIND): A novel class of alignmentindependent three-dimensional molecular descriptors
-
Pastor M, Cruciani G, Mclay I, et al. GRID-independent descriptors (GRIND): a novel class of alignmentindependent three-dimensional molecular descriptors. J Med Chem 2000;43:3233-3243
-
(2000)
J Med Chem
, vol.43
, pp. 3233-3243
-
-
Pastor, M.1
Cruciani, G.2
McLay, I.3
-
57
-
-
0036070661
-
Interatomic potentials and solvation parameters from protein engineering data for buried residues
-
Lomize AL, Reibarkh MY, Pogozheva ID. Interatomic potentials and solvation parameters from protein engineering data for buried residues. Protein Sci 2002;11:1984-2000
-
(2002)
Protein Sci
, vol.11
, pp. 1984-2000
-
-
Lomize, A.L.1
Reibarkh, M.Y.2
Pogozheva, I.D.3
-
59
-
-
1542739415
-
Progress in forcefield calculations of molecular interaction fields and intermolecular interactions
-
Liljefors T. Progress in forcefield calculations of molecular interaction fields and intermolecular interactions. Perspectives in Drug Discovery and Design 1998;9-11:3-17
-
(1998)
Perspectives in Drug Discovery and Design
, vol.9-11
, pp. 3-17
-
-
Liljefors, T.1
-
60
-
-
56549131177
-
The thermodynamics of protein-ligand interaction and solvation: Insights for ligand design
-
Olsson TS, Williams MA, Pitt WR, Ladbury JE. The thermodynamics of protein-ligand interaction and solvation: insights for ligand design. J Mol Biol 2008;384:1002-1017
-
(2008)
J Mol Biol
, vol.384
, pp. 1002-1017
-
-
Olsson, T.S.1
Williams, M.A.2
Pitt, W.R.3
Ladbury, J.E.4
-
61
-
-
0001858251
-
Application of a theory of enzyme specificity to protein synthesis
-
Koshland DE. Application of a theory of enzyme specificity to protein synthesis. Proc Natl Acad Sci 1958;44:98-104
-
(1958)
Proc Natl Acad Sci
, vol.44
, pp. 98-104
-
-
Koshland, D.E.1
-
62
-
-
0038336897
-
Application and limitations of X-ray crystallographic data in structure-based ligand and drug design
-
Davis AM, Teague SJ, Kleywegt GJ. Application and limitations of X-ray crystallographic data in structure-based ligand and drug design. Angew Chem Int Ed 2003;42:2718-2736
-
(2003)
Angew Chem Int Ed
, vol.42
, pp. 2718-2736
-
-
Davis, A.M.1
Teague, S.J.2
Kleywegt, G.J.3
-
63
-
-
33846527387
-
Survey of the year 2005: Literature on applications of isothermal titration calorimetry
-
Ababou A, Ladbury JE. Survey of the year 2005: literature on applications of isothermal titration calorimetry J Mol Recognit 2007;20:4-14
-
(2007)
J Mol Recognit
, vol.20
, pp. 4-14
-
-
Ababou, A.1
Ladbury, J.E.2
-
64
-
-
0027944195
-
Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
-
Klebe G, Abraham U, Mietzner T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J Med Chem 1994;37:4130-4146
-
(1994)
J Med Chem
, vol.37
, pp. 4130-4146
-
-
Klebe, G.1
Abraham, U.2
Mietzner, T.3
-
65
-
-
0026292147
-
HINT: A new method of empirical hydrophobic field calculation for CoMFA
-
Kellogg GE, Semus SF, Abraham DJ. HINT: a new method of empirical hydrophobic field calculation for CoMFA. J Comput Aid Mol Des 1991;5:545-552
-
(1991)
J Comput Aid Mol des
, vol.5
, pp. 545-552
-
-
Kellogg, G.E.1
Semus, S.F.2
Abraham, D.J.3
-
66
-
-
34249919965
-
The hypothetical active site lattice- in vitro and in vivo explorations using a threedimensional QSAR technique
-
Doweyko AM, The hypothetical active site lattice- in vitro and in vivo explorations using a threedimensional QSAR technique. J Math Chem 1991;7:273-285
-
(1991)
J Math Chem
, vol.7
, pp. 273-285
-
-
Doweyko, A.M.1
-
67
-
-
0027930292
-
Compass: Predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark
-
Jain AN, Koile K, Chapman D. Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark. J Med Chem 1994;37:2315-2327
-
(1994)
J Med Chem
, vol.37
, pp. 2315-2327
-
-
Jain, A.N.1
Koile, K.2
Chapman, D.3
-
68
-
-
34247263219
-
A common reference framework for analyzing/comparing proteins and ligands. Fingerprints for ligands and proteins (FLAP): Theory and application
-
Baroni M, Cruciani G, Sciabola S, et al. A common reference framework for analyzing/comparing proteins and ligands. Fingerprints for ligands and proteins (FLAP): theory and application. J Chem Inf Model 2007;47:279-294
-
(2007)
J Chem Inf Model
, vol.47
, pp. 279-294
-
-
Baroni, M.1
Cruciani, G.2
Sciabola, S.3
-
69
-
-
0000746745
-
Multivariate characterization of molecules for QSAR analysis
-
Goodford P. Multivariate characterization of molecules for QSAR analysis. J Chemom 1996;10:107-117
-
(1996)
J Chemom
, vol.10
, pp. 107-117
-
-
Goodford, P.1
-
70
-
-
0033800498
-
VolSurf, a new tool for the pharmacokinetic optimization of lead compounds
-
Cruciani G, Pastor M, Guba W. VolSurf, a new tool for the pharmacokinetic optimization of lead compounds. Eur J Pharm Sci 2000;11:S29-39
-
(2000)
Eur J Pharm Sci
, vol.11
-
-
Cruciani, G.1
Pastor, M.2
Guba, W.3
-
71
-
-
0033047007
-
SuperStar: A knowledge-based approach for identifying interaction sites in proteins
-
Verdonk ML, Cole JC, Taylor R. SuperStar: a knowledge-based approach for identifying interaction sites in proteins. J Mol Biol 1999;289:1093-1108
-
(1999)
J Mol Biol
, vol.289
, pp. 1093-1108
-
-
Verdonk, M.L.1
Cole, J.C.2
Taylor, R.3
-
72
-
-
0035970295
-
SuperStar: Improved knowledgebased interaction fields for protein binding sites
-
Verdonk ML, Cole JC, Watson P, et al. SuperStar: improved knowledgebased interaction fields for protein binding sites. J Mol Biol 2001;307:841-859
-
(2001)
J Mol Biol
, vol.307
, pp. 841-859
-
-
Verdonk, M.L.1
Cole, J.C.2
Watson, P.3
-
73
-
-
75549090596
-
Structure-based chemogenomics: Analysis of protein family landscapes in " Chemogenomics: Methods and Applications"
-
Pirard B. Structure-based chemogenomics: analysis of protein family landscapes in "Chemogenomics: Methods and Applications". Series: Methods in Molecular Biology, 2009;575:281-296
-
(2009)
Series: Methods in Molecular Biology
, vol.575
, pp. 281-296
-
-
Pirard, B.1
|