-
1
-
-
0001289724
-
Einfluss der Configuration auf die Wirkung der Enzyme
-
Fischer E. Einfluss der Configuration auf die Wirkung der Enzyme. Ber. Dtsch. Chem. Ges. 27 (1894) 2984-2993
-
(1894)
Ber. Dtsch. Chem. Ges.
, vol.27
, pp. 2984-2993
-
-
Fischer, E.1
-
2
-
-
0040914011
-
p-σ-π Analysis. A method for the correlation of biological activity and chemical structure
-
Hansch C., et al. p-σ-π Analysis. A method for the correlation of biological activity and chemical structure. J. Am. Chem. Soc. 86 (1964) 1616-1626
-
(1964)
J. Am. Chem. Soc.
, vol.86
, pp. 1616-1626
-
-
Hansch, C.1
-
3
-
-
33947485697
-
A mathematical contribution to structure-activity studies
-
Free S.M., et al. A mathematical contribution to structure-activity studies. J. Med. Chem. 7 (1964) 395-399
-
(1964)
J. Med. Chem.
, vol.7
, pp. 395-399
-
-
Free, S.M.1
-
4
-
-
18244405359
-
In silico modelling of ADMET-a mini review of work from 2000 to 2004
-
Norinder U. In silico modelling of ADMET-a mini review of work from 2000 to 2004. SAR QSAR Environ. Res. 16 (2005) 1-11
-
(2005)
SAR QSAR Environ. Res.
, vol.16
, pp. 1-11
-
-
Norinder, U.1
-
5
-
-
18244370266
-
A bioavailability score
-
Martin Y.C. A bioavailability score. J. Med. Chem. 48 (2005) 3164-3170
-
(2005)
J. Med. Chem.
, vol.48
, pp. 3164-3170
-
-
Martin, Y.C.1
-
6
-
-
0034729673
-
QSAR model for drug human oral bioavailability
-
Yoshida F., et al. QSAR model for drug human oral bioavailability. J. Med. Chem. 43 (2000) 2575-2585
-
(2000)
J. Med. Chem.
, vol.43
, pp. 2575-2585
-
-
Yoshida, F.1
-
7
-
-
33847068743
-
The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods
-
Worth A.P., et al. The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods. SAR QSAR Environ. Res. 18 (2007) 111-125
-
(2007)
SAR QSAR Environ. Res.
, vol.18
, pp. 111-125
-
-
Worth, A.P.1
-
8
-
-
0023751431
-
Comparative molecular-field analysis (CoMFA) .1. Effect of shape on binding of steroids to carrier proteins
-
Cramer R.D., et al. Comparative molecular-field analysis (CoMFA) .1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110 (1988) 5959-5967
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
-
9
-
-
0030700312
-
Construction of 3D-QSAR models using the 4D-QSAR analysis formalism
-
Hopfinger A.J., et al. Construction of 3D-QSAR models using the 4D-QSAR analysis formalism. J. Am. Chem. Soc. 119 (1997) 10509-10524
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 10509-10524
-
-
Hopfinger, A.J.1
-
10
-
-
0033856020
-
Three- and four-dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors
-
Ekins S., et al. Three- and four-dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors. Drug Metab. Dispos. 28 (2000) 994-1002
-
(2000)
Drug Metab. Dispos.
, vol.28
, pp. 994-1002
-
-
Ekins, S.1
-
11
-
-
0034676316
-
Multiple-conformation and protonation-state representation in 4D-QSAR: the neurokinin-1 receptor system
-
Vedani A., et al. Multiple-conformation and protonation-state representation in 4D-QSAR: the neurokinin-1 receptor system. J. Med. Chem. 43 (2000) 4416-4427
-
(2000)
J. Med. Chem.
, vol.43
, pp. 4416-4427
-
-
Vedani, A.1
-
12
-
-
0345117314
-
Multimode ligand binding in receptor site modeling: implementation in CoMFA
-
Lukacova V., et al. Multimode ligand binding in receptor site modeling: implementation in CoMFA. J. Chem. Inf. Comput. Sci. 43 (2003) 2093-2105
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 2093-2105
-
-
Lukacova, V.1
-
13
-
-
0030667676
-
Molecular basis of agonism and antagonism in the oestrogen receptor
-
Brzozowski A.M., et al. Molecular basis of agonism and antagonism in the oestrogen receptor. Nature 389 (1997) 753-758
-
(1997)
Nature
, vol.389
, pp. 753-758
-
-
Brzozowski, A.M.1
-
14
-
-
84984376233
-
New molecular descriptors for 2D and 3D structures
-
Todeschini R., et al. New molecular descriptors for 2D and 3D structures. Theory. J. Chemometrics 8 (1994) 263-272
-
(1994)
Theory. J. Chemometrics
, vol.8
, pp. 263-272
-
-
Todeschini, R.1
-
15
-
-
0030641914
-
MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: a comparative 3D QSAR study in a series of steroids
-
Bravi G., et al. MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: a comparative 3D QSAR study in a series of steroids. J. Comput. Aided Mol. Des 11 (1997) 79-92
-
(1997)
J. Comput. Aided Mol. Des
, vol.11
, pp. 79-92
-
-
Bravi, G.1
-
16
-
-
0029977466
-
Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition
-
Silverman B.D., et al. Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. J. Med. Chem. 39 (1996) 2129-2140
-
(1996)
J. Med. Chem.
, vol.39
, pp. 2129-2140
-
-
Silverman, B.D.1
-
17
-
-
0141994397
-
Quantitative structure-based design: formalism and application of receptor-dependent RD-4D-QSAR analysis to a set of glucose analogue inhibitors of glycogen phosphorylase
-
Pan D., et al. Quantitative structure-based design: formalism and application of receptor-dependent RD-4D-QSAR analysis to a set of glucose analogue inhibitors of glycogen phosphorylase. J. Chem. Inf. Comput. Sci. 43 (2003) 1591-1607
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1591-1607
-
-
Pan, D.1
-
18
-
-
0037161586
-
5D-QSAR: the key for simulating induced fit?
-
Vedani A., et al. 5D-QSAR: the key for simulating induced fit?. J. Med. Chem. 45 (2002) 2139-2149
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2139-2149
-
-
Vedani, A.1
-
19
-
-
20144371130
-
Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor
-
Vedani A., et al. Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor. J. Med. Chem. 48 (2005) 3700-3703
-
(2005)
J. Med. Chem.
, vol.48
, pp. 3700-3703
-
-
Vedani, A.1
-
20
-
-
9744281868
-
Raptor: combining dual-shell representation, induced-fit simulation, and hydrophobicity scoring in receptor modeling: application toward the simulation of structurally diverse ligand sets
-
Lill M.A., et al. Raptor: combining dual-shell representation, induced-fit simulation, and hydrophobicity scoring in receptor modeling: application toward the simulation of structurally diverse ligand sets. J. Med. Chem. 47 (2004) 6174-6186
-
(2004)
J. Med. Chem.
, vol.47
, pp. 6174-6186
-
-
Lill, M.A.1
-
21
-
-
33750346405
-
Combining 4D pharmacophore generation and multidimensional QSAR: modeling ligand binding to the bradykinin B2 receptor
-
Lill M.A., et al. Combining 4D pharmacophore generation and multidimensional QSAR: modeling ligand binding to the bradykinin B2 receptor. J. Chem. Inf. Model. 46 (2006) 2135-2145
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 2135-2145
-
-
Lill, M.A.1
-
22
-
-
33644828608
-
Prediction of small-molecule binding to cytochrome P450 3A4: flexible docking combined with multidimensional QSAR
-
Lill M.A., et al. Prediction of small-molecule binding to cytochrome P450 3A4: flexible docking combined with multidimensional QSAR. Chem. Med. Chem. 1 (2006) 73-81
-
(2006)
Chem. Med. Chem.
, vol.1
, pp. 73-81
-
-
Lill, M.A.1
-
23
-
-
0037666888
-
Implications of protein flexibility for drug discovery
-
Teague S.J. Implications of protein flexibility for drug discovery. Nat. Rev. Drug Discov. 2 (2003) 527-541
-
(2003)
Nat. Rev. Drug Discov.
, vol.2
, pp. 527-541
-
-
Teague, S.J.1
-
24
-
-
0036680063
-
Protein flexibility and drug design: how to hit a moving target
-
Carlson H.A. Protein flexibility and drug design: how to hit a moving target. Curr. Opin. Chem. Biol. 6 (2002) 447-452
-
(2002)
Curr. Opin. Chem. Biol.
, vol.6
, pp. 447-452
-
-
Carlson, H.A.1
-
25
-
-
4544310320
-
Modeling correlated main-chain motions in proteins for flexible molecular recognition
-
Zavodszky M.I., et al. Modeling correlated main-chain motions in proteins for flexible molecular recognition. Proteins 57 (2004) 243-261
-
(2004)
Proteins
, vol.57
, pp. 243-261
-
-
Zavodszky, M.I.1
-
26
-
-
33748276474
-
Protein-ligand docking: current status and future challenges
-
Sousa S.F., et al. Protein-ligand docking: current status and future challenges. Proteins 65 (2006) 15-26
-
(2006)
Proteins
, vol.65
, pp. 15-26
-
-
Sousa, S.F.1
-
27
-
-
33646765220
-
Effective handling of induced-fit motion in flexible docking
-
Mizutani M.Y., et al. Effective handling of induced-fit motion in flexible docking. Proteins 63 (2006) 878-891
-
(2006)
Proteins
, vol.63
, pp. 878-891
-
-
Mizutani, M.Y.1
-
28
-
-
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
-
29
-
-
0032510373
-
Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B
-
Taylor N.R., et al. Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B. J. Med. Chem. 41 (1998) 798-807
-
(1998)
J. Med. Chem.
, vol.41
, pp. 798-807
-
-
Taylor, N.R.1
-
30
-
-
34249931009
-
Simulating alpha/beta Selectivity at the Human Thyroid Hormone Receptor: Consensus Scoring Using Multidimensional QSAR
-
Vedani A., et al. Simulating alpha/beta Selectivity at the Human Thyroid Hormone Receptor: Consensus Scoring Using Multidimensional QSAR. Chem. Med. Chem. 2 (2007) 78-87
-
(2007)
Chem. Med. Chem.
, vol.2
, pp. 78-87
-
-
Vedani, A.1
-
31
-
-
33745368561
-
Development of a chirality-sensitive flexibility descriptor for 3 + 3D-QSAR
-
Dervarics M., et al. Development of a chirality-sensitive flexibility descriptor for 3 + 3D-QSAR. J. Chem. Inf. Model. 46 (2006) 1431-1438
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1431-1438
-
-
Dervarics, M.1
-
32
-
-
24744470578
-
Probing the binding entropy of ligand-protein interactions by NMR
-
Homans S.W. Probing the binding entropy of ligand-protein interactions by NMR. Chem. Bio. Chem. 6 (2005) 1585-1591
-
(2005)
Chem. Bio. Chem.
, vol.6
, pp. 1585-1591
-
-
Homans, S.W.1
-
35
-
-
0025158237
-
A new force field for modeling metalloproteins
-
Vedani A., et al. A new force field for modeling metalloproteins. J. Am. Chem. Soc. 112 (1990) 4759-4767
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 4759-4767
-
-
Vedani, A.1
|