-
1
-
-
33750477655
-
Recent progress in understanding hydrophobic interactions
-
Meyer, E.E.; Rosenberg, K.J.; Israelachvili, J. Recent progress in understanding hydrophobic interactions. Proc. Natl. Acad. Sci. USA, 2006, 103, 15739-15746.
-
(2006)
Proc. Natl. Acad. Sci. USA
, vol.103
, pp. 15739-15746
-
-
Meyer, E.E.1
Rosenberg, K.J.2
Israelachvili, J.3
-
2
-
-
0010243675
-
Zur theorie der alkoholnarkose: I. Welche eigenschaft der anaesthetika bedingt ihre narkotische wirkung?
-
Meyer, H. Zur theorie der alkoholnarkose: I. Welche eigenschaft der anaesthetika bedingt ihre narkotische wirkung? Arch. Exp. Pathol. Pharmakol., 1899, 42, 109-118.
-
(1899)
Arch. Exp. Pathol. Pharmakol
, vol.42
, pp. 109-118
-
-
Meyer, H.1
-
3
-
-
37049149584
-
Contributions to the theory of narcosis
-
Meyer, K.H. Contributions to the theory of narcosis. Trans. Faraday Soc. 1937, 33, 1062-1064.
-
(1937)
Trans. Faraday Soc
, vol.33
, pp. 1062-1064
-
-
Meyer, K.H.1
-
4
-
-
0002824050
-
Über die aligemeiner osmotischen eigenschaften der zelle, ihre vermutlichen ursachen und ihre bedeutung für die phsiologie
-
Overton, E. Über die aligemeiner osmotischen eigenschaften der zelle, ihre vermutlichen ursachen und ihre bedeutung für die phsiologie. Vieterjahrsschr. Naturforsch. Ges., Zürich 1899, 44, 87-136.
-
(1899)
Vieterjahrsschr. Naturforsch. Ges., Zürich
, vol.44
, pp. 87-136
-
-
Overton, E.1
-
5
-
-
37049161544
-
The energy and entropy of hydration of organic compounds
-
Butler, J.A.V. The energy and entropy of hydration of organic compounds. Trans. Faraday Soc., 1937, 33, 229-236.
-
(1937)
Trans. Faraday Soc
, vol.33
, pp. 229-236
-
-
Butler, J.A.V.1
-
6
-
-
36849117971
-
Free volume and entropy in condensed systems III. Entropy in binary liquid mixtures; partial molal entropy in dilute solutions; structure and thermodynamics in aqueous electrolytes
-
Frank, H.S.; Evans, M.W. Free volume and entropy in condensed systems III. Entropy in binary liquid mixtures; partial molal entropy in dilute solutions; structure and thermodynamics in aqueous electrolytes. J. Chem. Phys,. 1945, 13, 507-532.
-
(1945)
J. Chem. Phys
, vol.13
, pp. 507-532
-
-
Frank, H.S.1
Evans, M.W.2
-
7
-
-
0001554681
-
Water structure of a hydrophobic protein at atomic resolution: Pentagon rings of water molecules in crystals of crambin
-
Teeter, M.M. Water structure of a hydrophobic protein at atomic resolution: pentagon rings of water molecules in crystals of crambin. Proc. Natl. Acad. Sci. USA, 1984, 81, 6014-6018.
-
(1984)
Proc. Natl. Acad. Sci. USA
, vol.81
, pp. 6014-6018
-
-
Teeter, M.M.1
-
8
-
-
0001549718
-
Protein hydration and behavior
-
Klotz, I.M. Protein hydration and behavior. Science, 1958, 128, 815-822.
-
(1958)
Science
, vol.128
, pp. 815-822
-
-
Klotz, I.M.1
-
9
-
-
0008863560
-
Some factors in the interpretation of protein denaturation
-
Kauzmann, W. Some factors in the interpretation of protein denaturation. Adv. Protein Chem., 1959, 14, 1-63.
-
(1959)
Adv. Protein Chem
, vol.14
, pp. 1-63
-
-
Kauzmann, W.1
-
10
-
-
73849163221
-
The contribution of hydrophobic bonds to the thermal stability of protein conformations
-
Scheraga, H.A.; Némethy, G.; Steinberg, I.Z. The contribution of hydrophobic bonds to the thermal stability of protein conformations. J. Biol. Chem., 1962, 237, 2506-2508.
-
(1962)
J. Biol. Chem
, vol.237
, pp. 2506-2508
-
-
Scheraga, H.A.1
Némethy, G.2
Steinberg, I.Z.3
-
11
-
-
0001731384
-
Theory of hydrophobic bonding. I. Solubility of hydrocarbons in water, within the context of the significant structure theory of liquids
-
Hermann, R.B. Theory of hydrophobic bonding. I. Solubility of hydrocarbons in water, within the context of the significant structure theory of liquids. J. Phys. Chem., 1971, 75, 363-368.
-
(1971)
J. Phys. Chem
, vol.75
, pp. 363-368
-
-
Hermann, R.B.1
-
12
-
-
0011930746
-
Theory of hydrophobic bonding. II. Correlation of hydrocarbon solubility in water with solvent cavity surface area
-
Hermann, R.B. Theory of hydrophobic bonding. II. Correlation of hydrocarbon solubility in water with solvent cavity surface area. J. Phys. Chem., 1972, 76, 2754-2759.
-
(1972)
J. Phys. Chem
, vol.76
, pp. 2754-2759
-
-
Hermann, R.B.1
-
13
-
-
0001271239
-
Theory of hydrophobic bonding. III. Method for the calculation of the hydrophobic interaction based on liquid state perturbation theory and a simple liquid model
-
Hermann, R.B. Theory of hydrophobic bonding. III. Method for the calculation of the hydrophobic interaction based on liquid state perturbation theory and a simple liquid model. J. Phys. Chem., 1975, 79, 163-169.
-
(1975)
J. Phys. Chem
, vol.79
, pp. 163-169
-
-
Hermann, R.B.1
-
14
-
-
0000398347
-
Empirical correlation between hydrophobic free energy and aqueous cavity surface area
-
Reynolds, J.A.; Gilbert, D.B.; Tanford, C. Empirical correlation between hydrophobic free energy and aqueous cavity surface area. Proc. Natl. Acad. Sci. USA, 1974, 71, 2925-2927.
-
(1974)
Proc. Natl. Acad. Sci. USA
, vol.71
, pp. 2925-2927
-
-
Reynolds, J.A.1
Gilbert, D.B.2
Tanford, C.3
-
15
-
-
0017126788
-
Dependence of hydrophobicity of apolar molecules on their molecular volume
-
Leo, A.; Hansch, C.; Jow, P.Y.C. Dependence of hydrophobicity of apolar molecules on their molecular volume. J. Med. Chem., 1976, 19, 611-615.
-
(1976)
J. Med. Chem
, vol.19
, pp. 611-615
-
-
Leo, A.1
Hansch, C.2
Jow, P.Y.C.3
-
16
-
-
8644243613
-
Partition coefficients and their uses
-
Leo, A.; Hansch, C.; Elkins, D. Partition coefficients and their uses. Chem. Rev., 1971, 71, 525-616.
-
(1971)
Chem. Rev
, vol.71
, pp. 525-616
-
-
Leo, A.1
Hansch, C.2
Elkins, D.3
-
17
-
-
0031706070
-
Octanol-water partition: Searching for predictive models
-
Buchwald, P.; Bodor, N. Octanol-water partition: searching for predictive models. Curr. Med. Chem., 1998, 5, 353-380.
-
(1998)
Curr. Med. Chem
, vol.5
, pp. 353-380
-
-
Buchwald, P.1
Bodor, N.2
-
18
-
-
0035055492
-
Substructure and whole molecule based approaches for calculating LogP
-
Mannhold, R.; van de Waterbeemd, H. Substructure and whole molecule based approaches for calculating LogP. J. Comp.-Aided Mol. Des., 2001, 15, 337-354.
-
(2001)
J. Comp.-Aided Mol. Des
, vol.15
, pp. 337-354
-
-
Mannhold, R.1
van de Waterbeemd, H.2
-
19
-
-
0038443475
-
Substructure versus whole-molecule approaches for calculating LogP
-
Mannhold, R.; Petrauskas, A. Substructure versus whole-molecule approaches for calculating LogP. QSAR Comb. Sci., 2003, 22, 466-475.
-
(2003)
QSAR Comb. Sci
, vol.22
, pp. 466-475
-
-
Mannhold, R.1
Petrauskas, A.2
-
20
-
-
62849112750
-
Calculation of molecular lipophilicity: State-of-the-art and comparison of LogP methods on more than 96000 compounds
-
Manhold, R.; Gennadiy, I.P.; Ostermann, C.; Tetko, I.V. Calculation of molecular lipophilicity: state-of-the-art and comparison of LogP methods on more than 96000 compounds. J. Pharm. Sci., 2009, 98, 861-893.
-
(2009)
J. Pharm. Sci
, vol.98
, pp. 861-893
-
-
Manhold, R.1
Gennadiy, I.P.2
Ostermann, C.3
Tetko, I.V.4
-
21
-
-
0038282314
-
Theoretical property predictions
-
Livingstone, D.J. Theoretical property predictions. Curr. Top. Med. Chem., 2003, 3, 1171-1192.
-
(2003)
Curr. Top. Med. Chem
, vol.3
, pp. 1171-1192
-
-
Livingstone, D.J.1
-
22
-
-
0016350063
-
The concept of hydrophobic fragmental constants (f-values). II. Extension of its applicability to the calculation of lipophilicities of aromatic and hetero-aromatic structures
-
Nys, G.G.; Rekker, R.F. The concept of hydrophobic fragmental constants (f-values). II. Extension of its applicability to the calculation of lipophilicities of aromatic and hetero-aromatic structures. Chem. Ther., 1974, 9, 361-374.
-
(1974)
Chem. Ther
, vol.9
, pp. 361-374
-
-
Nys, G.G.1
Rekker, R.F.2
-
23
-
-
0016721416
-
Calculation of hydrophobic constant (LogP) from Pi and f constants
-
Leo, A.; Jow, P.Y.; Silipo, C.; Hansch, C. Calculation of hydrophobic constant (LogP) from Pi and f constants. J. Med. Chem., 1975, 18, 865-868.
-
(1975)
J. Med. Chem
, vol.18
, pp. 865-868
-
-
Leo, A.1
Jow, P.Y.2
Silipo, C.3
Hansch, C.4
-
24
-
-
0023287031
-
Some advantages of calculating octanol-water partition coefficients
-
Leo, A.J. Some advantages of calculating octanol-water partition coefficients. J. Pharm. Sci., 1987, 76, 166-168.
-
(1987)
J. Pharm. Sci
, vol.76
, pp. 166-168
-
-
Leo, A.J.1
-
25
-
-
0026331403
-
Hydrophobic parameter: Measurement and calculation
-
Leo, A.J. Hydrophobic parameter: measurement and calculation. Methods Enzymol., 1991, 202, 544-591.
-
(1991)
Methods Enzymol
, vol.202
, pp. 544-591
-
-
Leo, A.J.1
-
26
-
-
24544469216
-
oct from structures
-
oct from structures. Chem. Rev., 1993, 93, 1281-1306.
-
(1993)
Chem. Rev
, vol.93
, pp. 1281-1306
-
-
Leo, A.J.1
-
27
-
-
0034108841
-
Calculating logP (oct) with no missing fragments; the problem of estimating new interaction parameters
-
Leo, A.J.; Hoekman, D. Calculating logP (oct) with no missing fragments; the problem of estimating new interaction parameters. Perspect. Drug Discov. Des., 2000, 18, 19-38.
-
(2000)
Perspect. Drug Discov. Des
, vol.18
, pp. 19-38
-
-
Leo, A.J.1
Hoekman, D.2
-
29
-
-
84988109729
-
Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships. I. Partition coefficients as a measure of hydrophobicity
-
Ghose, A.K.; Crippen, G.M. Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships. I. Partition coefficients as a measure of hydrophobicity. J. Comp. Chem., 1986, 7, 565-677.
-
(1986)
J. Comp. Chem
, vol.7
, pp. 565-677
-
-
Ghose, A.K.1
Crippen, G.M.2
-
30
-
-
0023289451
-
Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships. II. Modeling dispersive and hydrophobic interactions
-
Ghose, A.K.; Crippen, G.M. Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships. II. Modeling dispersive and hydrophobic interactions. J. Chem. Inf. Comput. Sci., 1987, 27, 21-35.
-
(1987)
J. Chem. Inf. Comput. Sci
, vol.27
, pp. 21-35
-
-
Ghose, A.K.1
Crippen, G.M.2
-
31
-
-
84911792416
-
Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships. III. Modeling hydrophobic interactions
-
Ghose, A.K.; Pritchett, A.; Crippen, G.M. Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships. III. Modeling hydrophobic interactions. J. Comp. Chem., 1988, 9, 80-90.
-
(1988)
J. Comp. Chem
, vol.9
, pp. 80-90
-
-
Ghose, A.K.1
Pritchett, A.2
Crippen, G.M.3
-
32
-
-
0000381930
-
Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: An analysis of ALOGP and CLOGP methods
-
Ghose, A.K.; Vishwanadhan, V.N. Wendoloski, J.J. Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: an analysis of ALOGP and CLOGP methods. J. Phys. Chem. A, 1998, 102, 3762-3772.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 3762-3772
-
-
Ghose, A.K.1
Vishwanadhan, V.N.2
Wendoloski, J.J.3
-
33
-
-
0000262640
-
A new atom-additive method for calculating partition coefficients
-
Wang, R.X.; Fu, Y.; Lai, L.H. A new atom-additive method for calculating partition coefficients. J. Chem. Inf. Comput. Sci., 1997, 37,615-621.
-
(1997)
J. Chem. Inf. Comput. Sci
, vol.37
, pp. 615-621
-
-
Wang, R.X.1
Fu, Y.2
Lai, L.H.3
-
34
-
-
0033820007
-
Calculating partition coefficient by atom additive method
-
Wang, R.X.; Gao, Y.; Lai, L.H. Calculating partition coefficient by atom additive method. Perspect. Drug. Discov. Des., 2000, 19, 47-66.
-
(2000)
Perspect. Drug. Discov. Des
, vol.19
, pp. 47-66
-
-
Wang, R.X.1
Gao, Y.2
Lai, L.H.3
-
35
-
-
37249091134
-
Computation of octanol-water partition coefficients by guiding an additive model with knowledge
-
Cheng, T.; Zhao, Y.; Li, X.; Lin, F.; Xu, Y.; Zhang, X.; Li, Y.; Wang, R.; Lai, L. Computation of octanol-water partition coefficients by guiding an additive model with knowledge. J. Chem. Inf. Model., 2007, 47, 2140-2148.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 2140-2148
-
-
Cheng, T.1
Zhao, Y.2
Li, X.3
Lin, F.4
Xu, Y.5
Zhang, X.6
Li, Y.7
Wang, R.8
Lai, L.9
-
36
-
-
0014675079
-
A molecular orbital description of the partitioning of aromatic compounds between polar and non-polar phases
-
Rogers, K.S.; Cammarata, A. A molecular orbital description of the partitioning of aromatic compounds between polar and non-polar phases. Biochim. Biophys. Acta, 1969, 193, 22-29.
-
(1969)
Biochim. Biophys. Acta
, vol.193
, pp. 22-29
-
-
Rogers, K.S.1
Cammarata, A.2
-
37
-
-
0014540753
-
Superdelocalizability and charge density. a correlation with partition coefficients
-
Rogers, K.S.; Cammarata, A. Superdelocalizability and charge density. a correlation with partition coefficients. J. Med. Chem., 1969, 12, 692-693.
-
(1969)
J. Med. Chem
, vol.12
, pp. 692-693
-
-
Rogers, K.S.1
Cammarata, A.2
-
38
-
-
0017074415
-
Application of SCAP to drug design. 1. Estimation of octanol-water partition coefficients using solvent-dependent conformational analyses
-
Hopfinger, A.J.; Battershell, R.D. Application of SCAP to drug design. 1. Estimation of octanol-water partition coefficients using solvent-dependent conformational analyses. J. Med. Chem., 1976, 19, 569-573.
-
(1976)
J. Med. Chem
, vol.19
, pp. 569-573
-
-
Hopfinger, A.J.1
Battershell, R.D.2
-
39
-
-
84986431791
-
Calculation of partition coefficients by the charge density method
-
Klopman, G.; Iroff, L.D. Calculation of partition coefficients by the charge density method. J. Comput. Chem., 1980, 2, 157-160.
-
(1980)
J. Comput. Chem
, vol.2
, pp. 157-160
-
-
Klopman, G.1
Iroff, L.D.2
-
40
-
-
0034087382
-
Application of MS-WHIM parameters: 3. Prediction of molecular properties
-
Bravi, G.; Wikel, J.H. Application of MS-WHIM parameters: 3. Prediction of molecular properties. Quant. Struct.-Act. Relat., 2000, 19, 39-49.
-
(2000)
Quant. Struct.-Act. Relat
, vol.19
, pp. 39-49
-
-
Bravi, G.1
Wikel, J.H.2
-
41
-
-
46849091131
-
Toward prediction of alkane/water prediction coefficients
-
Toulmin, A.; Wood, J.M.; Kenny, P.W. Toward prediction of alkane/water prediction coefficients. J. Med. Chem., 2008, 51, 3720-3730.
-
(2008)
J. Med. Chem
, vol.51
, pp. 3720-3730
-
-
Toulmin, A.1
Wood, J.M.2
Kenny, P.W.3
-
43
-
-
0034751673
-
Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure
-
Livingstone, D.J.; Ford, M.G.; Huuskonen, J.J.; Salt, D.W. Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure. J. Comp.-Aided Mol. Des., 2001, 15, 741-752.
-
(2001)
J. Comp.-Aided Mol. Des
, vol.15
, pp. 741-752
-
-
Livingstone, D.J.1
Ford, M.G.2
Huuskonen, J.J.3
Salt, D.W.4
-
44
-
-
0842281274
-
-
Molnár, L.; Keserucombining double acute accent, G.M.; Papp, Á.; Gulyás, Z.; Darvas, F. A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors. Bioorg. Med. Chem. Lett., 2004, 14, 851-853.
-
Molnár, L.; Keserucombining double acute accent, G.M.; Papp, Á.; Gulyás, Z.; Darvas, F. A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors. Bioorg. Med. Chem. Lett., 2004, 14, 851-853.
-
-
-
-
45
-
-
33749625953
-
SVM approach for predicting LogP
-
Liao, Q.; Yao, J.; Yuan, S. SVM approach for predicting LogP. Mol. Divers., 2006, 10, 301-309.
-
(2006)
Mol. Divers
, vol.10
, pp. 301-309
-
-
Liao, Q.1
Yao, J.2
Yuan, S.3
-
46
-
-
0043235835
-
Prediction of physicochemical properties based on neural network modelling
-
Taskinen, J.; Yliruusi, J. Prediction of physicochemical properties based on neural network modelling. Adv. Drug Deliv. Rev., 2003, 55, 1163-1183.
-
(2003)
Adv. Drug Deliv. Rev
, vol.55
, pp. 1163-1183
-
-
Taskinen, J.1
Yliruusi, J.2
-
47
-
-
0023465103
-
Extension of the fragment method to calculate amino acid zwitterions and side chain partition coefficients
-
Abraham, D.J.; Leo, A.J. Extension of the fragment method to calculate amino acid zwitterions and side chain partition coefficients. Protein Struct. Funct. Genet., 1987, 2, 130-152.
-
(1987)
Protein Struct. Funct. Genet
, vol.2
, pp. 130-152
-
-
Abraham, D.J.1
Leo, A.J.2
-
48
-
-
0031983823
-
Octanol-water partition of non-zwitterionic peptides: Predictive power of a molecular size-based model
-
Buchwald, P.; Bodor, N. Octanol-water partition of non-zwitterionic peptides: Predictive power of a molecular size-based model. Protein Struct. Funct. Genet., 1998, 30, 86-89.
-
(1998)
Protein Struct. Funct. Genet
, vol.30
, pp. 86-89
-
-
Buchwald, P.1
Bodor, N.2
-
49
-
-
0028938006
-
A CoMFA analysis of selected physical properties of amino acids in water
-
Steinmetz, W.E. A CoMFA analysis of selected physical properties of amino acids in water. Quant. Struct.-Act. Relat., 1995, 14, 19-23.
-
(1995)
Quant. Struct.-Act. Relat
, vol.14
, pp. 19-23
-
-
Steinmetz, W.E.1
-
50
-
-
0042130018
-
Evaluation of the hydrophobic parameters of the amino acid side chains of peptides and their application in QSAR and conformational studies
-
Sotomatsu-Niwa, T.; Ogino, A. Evaluation of the hydrophobic parameters of the amino acid side chains of peptides and their application in QSAR and conformational studies. J. Mol. Struct., (Theochem) 1997, 392, 43-54.
-
(1997)
J. Mol. Struct., (Theochem)
, vol.392
, pp. 43-54
-
-
Sotomatsu-Niwa, T.1
Ogino, A.2
-
51
-
-
0024451508
-
Hydrophobicities of di- and tri-peptides having unionizable side-chains and correlation with substituent and structural parameters
-
Akamatsu, M.; Yoshida, Y.; Nakamura, H.; Asao, M.; Iwamura, H.; Fujita, T. Hydrophobicities of di- and tri-peptides having unionizable side-chains and correlation with substituent and structural parameters. Quant. Struct.-Act. Relat., 1989, 8, 195-203.
-
(1989)
Quant. Struct.-Act. Relat
, vol.8
, pp. 195-203
-
-
Akamatsu, M.1
Yoshida, Y.2
Nakamura, H.3
Asao, M.4
Iwamura, H.5
Fujita, T.6
-
52
-
-
0025104348
-
Hydrophobicities of N-acetyl-di- and tripeptide amides having unionizable side chains and correlation with substituent and structural parameters
-
Akamatsu, M.; Okutani, S.; Nakao, K.; Hong, N.J.; Fujita, T. Hydrophobicities of N-acetyl-di- and tripeptide amides having unionizable side chains and correlation with substituent and structural parameters. Quant. Struct.-Act. Relat., 1990, 9, 189-194.
-
(1990)
Quant. Struct.-Act. Relat
, vol.9
, pp. 189-194
-
-
Akamatsu, M.1
Okutani, S.2
Nakao, K.3
Hong, N.J.4
Fujita, T.5
-
53
-
-
0026525009
-
Quantitative analyses of hydrophobicity of di- to pentapeptides having unionizable side chains with substituent and structural parameters
-
Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di- to pentapeptides having unionizable side chains with substituent and structural parameters. J. Pharm. Sci., 1992, 81, 164-174.
-
(1992)
J. Pharm. Sci
, vol.81
, pp. 164-174
-
-
Akamatsu, M.1
Fujita, T.2
-
54
-
-
0028362432
-
Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides
-
Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm. Sci., 1994, 83, 1026-1033.
-
(1994)
J. Pharm. Sci
, vol.83
, pp. 1026-1033
-
-
Akamatsu, M.1
Katayama, T.2
Kishimoto, D.3
Kurokawa, Y.4
Shibata, H.5
Ueno, T.6
Fujita, T.7
-
55
-
-
0001334088
-
Calculating partition coefficients of peptides by the addition method
-
Tao, P.; Wang, R.; Lai, L. Calculating partition coefficients of peptides by the addition method. J. Mol. Model., 1999, 5, 189-195.
-
(1999)
J. Mol. Model
, vol.5
, pp. 189-195
-
-
Tao, P.1
Wang, R.2
Lai, L.3
-
56
-
-
67649709890
-
On the hydrophobicity of peptides: Comparing empirical predictions of peptide logP values
-
Thompson, S.; Hattotuwagama, C.K.; Holliday, J.D.; Flower, D.R. On the hydrophobicity of peptides: comparing empirical predictions of peptide logP values. Bioinformation, 2006, 1, 237-241.
-
(2006)
Bioinformation
, vol.1
, pp. 237-241
-
-
Thompson, S.1
Hattotuwagama, C.K.2
Holliday, J.D.3
Flower, D.R.4
-
57
-
-
2342627370
-
Determination of liquid-liquid partition coefficients by separation method
-
Berthod, A.; Carda-Broch, S. Determination of liquid-liquid partition coefficients by separation method. J. Chromatogr. A, 2004, 1037, 3-14.
-
(2004)
J. Chromatogr. A
, vol.1037
, pp. 3-14
-
-
Berthod, A.1
Carda-Broch, S.2
-
58
-
-
0015217634
-
The solubility of amino acids and two glycine peptides in aqueous ethanol and dioxane solutions. Establishment of a hydrophobicity scale
-
Nozaki, Y.; Tanford, C. The solubility of amino acids and two glycine peptides in aqueous ethanol and dioxane solutions. Establishment of a hydrophobicity scale. J. Biol. Chem., 1971, 246, 2211-2217.
-
(1971)
J. Biol. Chem
, vol.246
, pp. 2211-2217
-
-
Nozaki, Y.1
Tanford, C.2
-
59
-
-
0017798828
-
Prediction of chain turns in globular proteins on a hydrophobic basis
-
Rose, G.D. Prediction of chain turns in globular proteins on a hydrophobic basis. Nature, 1978, 272, 586-890.
-
(1978)
Nature
, vol.272
, pp. 586-890
-
-
Rose, G.D.1
-
60
-
-
0016192651
-
Surface tension of amino acid solutions: A hydrophobicity scale of the amino acid residues
-
Bull, H.B.; Breese, K. Surface tension of amino acid solutions: a hydrophobicity scale of the amino acid residues. Arch. Biochem. Biophys., 1974, 161, 665-670.
-
(1974)
Arch. Biochem. Biophys
, vol.161
, pp. 665-670
-
-
Bull, H.B.1
Breese, K.2
-
61
-
-
0018582090
-
Water, protein folding and the genetic code
-
Wolfenden, R.; Andersson, L.; Cullis, P.M.; Southgate, C.C.F. Water, protein folding and the genetic code. Science, 1979, 206, 575-577.
-
(1979)
Science
, vol.206
, pp. 575-577
-
-
Wolfenden, R.1
Andersson, L.2
Cullis, P.M.3
Southgate, C.C.F.4
-
62
-
-
0020475449
-
A simple method for displaying the hydropathic character of a protein
-
Kyte, J.; Doolittle, R.F. A simple method for displaying the hydropathic character of a protein. J. Mol. Biol. 1982, 157, 105-132.
-
(1982)
J. Mol. Biol
, vol.157
, pp. 105-132
-
-
Kyte, J.1
Doolittle, R.F.2
-
63
-
-
0017187836
-
The nature of the accessible and buried surfaces in proteins
-
Chothia, C. The nature of the accessible and buried surfaces in proteins. J. Mol. Biol., 1976, 105, 1-14.
-
(1976)
J. Mol. Biol
, vol.105
, pp. 1-14
-
-
Chothia, C.1
-
64
-
-
0029738872
-
Experimentally determined hydrophobicity scale or proteins at membrane interfaces
-
Wimley, W.C.; White, S.H. Experimentally determined hydrophobicity scale or proteins at membrane interfaces. Nat. Struct. Biol., 1996, 3, 842-848.
-
(1996)
Nat. Struct. Biol
, vol.3
, pp. 842-848
-
-
Wimley, W.C.1
White, S.H.2
-
65
-
-
0022596727
-
Solvation energy in protein folding and binding
-
Eisenberg, D.; McLachlan, A.D. Solvation energy in protein folding and binding. Nature, 1986, 319, 199-203.
-
(1986)
Nature
, vol.319
, pp. 199-203
-
-
Eisenberg, D.1
McLachlan, A.D.2
-
66
-
-
0028458257
-
A measure of helical propensity for amino acids in membrane environments
-
Li, S.-C.; Deber, C. A measure of helical propensity for amino acids in membrane environments. Nat. Struct. Biol., 1994, 1, 368-373.
-
(1994)
Nat. Struct. Biol
, vol.1
, pp. 368-373
-
-
Li, S.-C.1
Deber, C.2
-
67
-
-
33748349224
-
The role of hydrophobic interactions in initiation and propagation of protein folding
-
Dyson, H.J.; Wright, P.E.; Scheraga, H.A. The role of hydrophobic interactions in initiation and propagation of protein folding. Proc. Natl. Acad. Sci. USA, 2006, 103, 13057-13061.
-
(2006)
Proc. Natl. Acad. Sci. USA
, vol.103
, pp. 13057-13061
-
-
Dyson, H.J.1
Wright, P.E.2
Scheraga, H.A.3
-
69
-
-
77949405456
-
-
Felitsky, D.J, Lietzow, M.A, Dyson, H.J, Wright, P.E. Modeling
-
Felitsky, D.J.; Lietzow, M.A.; Dyson, H.J.; Wright, P.E. Modeling
-
-
-
-
70
-
-
44049097465
-
transient collapsed states of an unfolded protein to provide insights into early folding events
-
transient collapsed states of an unfolded protein to provide insights into early folding events. Proc. Natl. Acad. Sci. USA, 2008, 105, 6278-6283.
-
(2008)
Proc. Natl. Acad. Sci. USA
, vol.105
, pp. 6278-6283
-
-
-
71
-
-
34547516861
-
Hydrophobic association of α-helices, steric dewetting and enthalpic barriers to protein folding
-
MacCallum, J.L.; Moghaddam, M.S. Chan, H.S.; Tieleman, D.P. Hydrophobic association of α-helices, steric dewetting and enthalpic barriers to protein folding. Proc. Natl. Acad. Sci. USA, 2007, 104, 6206-6210.
-
(2007)
Proc. Natl. Acad. Sci. USA
, vol.104
, pp. 6206-6210
-
-
MacCallum, J.L.1
Moghaddam, M.S.2
Chan, H.S.3
Tieleman, D.P.4
-
72
-
-
55249085422
-
Simulating virtual protein Cα traces with applications
-
Mardia, K.V.; Nyirongo, V.B. Simulating virtual protein Cα traces with applications. J. Comput. Biol., 2008, 15, 1209-1220.
-
(2008)
J. Comput. Biol
, vol.15
, pp. 1209-1220
-
-
Mardia, K.V.1
Nyirongo, V.B.2
-
73
-
-
0024750637
-
Lattice statistical mechanics model of the conformation and sequence space of proteins
-
Lau, K.F.; Dill, K.A. Lattice statistical mechanics model of the conformation and sequence space of proteins. Macromolecules, 1989, 22, 3986-3997.
-
(1989)
Macromolecules
, vol.22
, pp. 3986-3997
-
-
Lau, K.F.1
Dill, K.A.2
-
74
-
-
33645003465
-
Structure-approximating inverse protein folding problem in the 2D HP model
-
Gupta, A.; Manuch, J.; Stacho, L. Structure-approximating inverse protein folding problem in the 2D HP model. J. Comput. Biol. 2005, 12, 1328-1345.
-
(2005)
J. Comput. Biol
, vol.12
, pp. 1328-1345
-
-
Gupta, A.1
Manuch, J.2
Stacho, L.3
-
75
-
-
25444462754
-
An ant colony optimization algorithm for the 2D and 3D hydrophobic polar protein folding problem
-
Shmygelska, A.; Hoos, H.H. An ant colony optimization algorithm for the 2D and 3D hydrophobic polar protein folding problem. BMC Bioinformatics, 2005, 6, 30.
-
(2005)
BMC Bioinformatics
, vol.6
, pp. 30
-
-
Shmygelska, A.1
Hoos, H.H.2
-
76
-
-
0016735204
-
Partition coefficients and the structure-activity relation of the anesthetic gases
-
Hansch, C.; Vittoria, A.; Silipo, C.; Jow, P.Y. Partition coefficients and the structure-activity relation of the anesthetic gases. J. Med. Chem., 1975, 18, 546-548.
-
(1975)
J. Med. Chem
, vol.18
, pp. 546-548
-
-
Hansch, C.1
Vittoria, A.2
Silipo, C.3
Jow, P.Y.4
-
77
-
-
0014232034
-
Parabolic dependence of drug action upon lipophilic character as revealed by a study of hypnotics
-
Hansch, C.; Steward, A.R.; Anderson, S.M.; Bentley, D. Parabolic dependence of drug action upon lipophilic character as revealed by a study of hypnotics. J. Med. Chem., 1968, 11, 1-11.
-
(1968)
J. Med. Chem
, vol.11
, pp. 1-11
-
-
Hansch, C.1
Steward, A.R.2
Anderson, S.M.3
Bentley, D.4
-
78
-
-
0020462031
-
The correlation of steroid partition coefficients with binding affinities to the rat cytoplasmic androgen receptor, rat androgen-binding protein and human testosterone estradiol-binding globulin
-
Lobl, T.J.; Tindall, D.J.; Cunningham, G.R.; Kemp, P.L.; Campbell, J.A. The correlation of steroid partition coefficients with binding affinities to the rat cytoplasmic androgen receptor, rat androgen-binding protein and human testosterone estradiol-binding globulin. Ann. N. Y. Acad. Sci., 1982, 383, 477-478.
-
(1982)
Ann. N. Y. Acad. Sci
, vol.383
, pp. 477-478
-
-
Lobl, T.J.1
Tindall, D.J.2
Cunningham, G.R.3
Kemp, P.L.4
Campbell, J.A.5
-
79
-
-
34447521097
-
Correlation of biological activity of phenoxyacetic acids with hammett substituent constants and partition coefficient
-
Hansch, C.; Maloney, P.P.; Fujita, T.; Muir, R.M. Correlation of biological activity of phenoxyacetic acids with hammett substituent constants and partition coefficient. Nature, 1962, 194, 178-180.
-
(1962)
Nature
, vol.194
, pp. 178-180
-
-
Hansch, C.1
Maloney, P.P.2
Fujita, T.3
Muir, R.M.4
-
80
-
-
0014874208
-
Parabolic relation between drug potency and hydrophobicity
-
McFarland, J.W. Parabolic relation between drug potency and hydrophobicity. J. Med. Chem., 1970, 13, 1192-1196.
-
(1970)
J. Med. Chem
, vol.13
, pp. 1192-1196
-
-
McFarland, J.W.1
-
81
-
-
0347589453
-
A theory of inhaled anesthetic action by disruption of ligand diffusion chreodes
-
Kier, L.B. A theory of inhaled anesthetic action by disruption of ligand diffusion chreodes. Am. Assoc. Nurse Anesthet. J., 2003, 71, 422-428.
-
(2003)
Am. Assoc. Nurse Anesthet. J
, vol.71
, pp. 422-428
-
-
Kier, L.B.1
-
82
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C.A.; Lombardo, F.; Dominy, B.W.; Feeney, P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev., 1997, 46, 3-26.
-
(1997)
Adv. Drug Deliv. Rev
, vol.46
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
83
-
-
0034461768
-
Drug-like properties and the causes of poor solubility and poor permeability
-
Lipinski, C.A. Drug-like properties and the causes of poor solubility and poor permeability. J. Pharmacol. Toxicol. Method, 2000, 44, 235-249.
-
(2000)
J. Pharmacol. Toxicol. Method
, vol.44
, pp. 235-249
-
-
Lipinski, C.A.1
-
84
-
-
11144311139
-
Lessons from natural molecules
-
Clardy, J.; Walsh, C. Lessons from natural molecules. Nature, 2004, 432, 829-837.
-
(2004)
Nature
, vol.432
, pp. 829-837
-
-
Clardy, J.1
Walsh, C.2
-
85
-
-
33746071900
-
A practical view of 'druggability'
-
Keller, T.H.; Pichota, A.; Yin, Z. A practical view of 'druggability'. Curr. Opin. Chem. Biol., 2006, 10, 357-361.
-
(2006)
Curr. Opin. Chem. Biol
, vol.10
, pp. 357-361
-
-
Keller, T.H.1
Pichota, A.2
Yin, Z.3
-
86
-
-
13244266921
-
-
Lipinski, C.A. Lead- and drug-like compounds: the rule-of-five revolution. Drug Discov. Today Technol., 2004, 1, 337-341.
-
Lipinski, C.A. Lead- and drug-like compounds: the rule-of-five revolution. Drug Discov. Today Technol., 2004, 1, 337-341.
-
-
-
-
87
-
-
0037404468
-
Selection criteria for drug-like compounds
-
Muegge, I. Selection criteria for drug-like compounds. Med. Chem. Rev., 2003, 23, 302-321.
-
(2003)
Med. Chem. Rev
, vol.23
, pp. 302-321
-
-
Muegge, I.1
-
88
-
-
0033179183
-
Recognizing molecules with drug-like properties
-
Walters, W.P.; Ajay; Murcko, M.A. Recognizing molecules with drug-like properties. Curr. Opin. Chem. Biol., 1999, 3, 384-387.
-
(1999)
Curr. Opin. Chem. Biol
, vol.3
, pp. 384-387
-
-
Walters, W.P.1
Ajay2
Murcko, M.A.3
-
89
-
-
11144320699
-
Navigating chemical space for biology and medicine
-
Lipinski, C.; Hopkins, A. Navigating chemical space for biology and medicine. Nature, 2004, 432, 855-861.
-
(2004)
Nature
, vol.432
, pp. 855-861
-
-
Lipinski, C.1
Hopkins, A.2
-
90
-
-
0035438391
-
Is there a difference between leads and drugs? A historical perspective
-
Oprea, T.I.; Davis, A.M.; Teague, S.J.; Leeson, P.D. Is there a difference between leads and drugs? A historical perspective. J. Chem. Inf. Comput. Sci., 2001, 41, 1308-1315.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 1308-1315
-
-
Oprea, T.I.1
Davis, A.M.2
Teague, S.J.3
Leeson, P.D.4
-
91
-
-
0016668957
-
Quantitative-structure activity studies. I. parameters relating to hydrophobicity
-
Moriguchi, I. Quantitative-structure activity studies. I. parameters relating to hydrophobicity. Chem. Pharm. Bull., 1975, 23, 247-257.
-
(1975)
Chem. Pharm. Bull
, vol.23
, pp. 247-257
-
-
Moriguchi, I.1
-
92
-
-
0036955427
-
Current trends in lead discovery: Are we looking for the appropriate properties?
-
Oprea, T.I. Current trends in lead discovery: are we looking for the appropriate properties? Mol. Divers., 2000, 5, 199-208.
-
(2000)
Mol. Divers
, vol.5
, pp. 199-208
-
-
Oprea, T.I.1
-
93
-
-
16344389354
-
The evolution of synthetic oral drug properties
-
Proudfoot, J.R. The evolution of synthetic oral drug properties. Bioorg. Med. Chem. Lett., 2005, 15, 1087-1090.
-
(2005)
Bioorg. Med. Chem. Lett
, vol.15
, pp. 1087-1090
-
-
Proudfoot, J.R.1
-
94
-
-
1042265247
-
Approaches to measure chemical similarity - a review
-
Nikolova, N.; Jaworska, J. Approaches to measure chemical similarity - a review. QSAR Comb. Sci., 2003, 22, 1006-1026.
-
(2003)
QSAR Comb. Sci
, vol.22
, pp. 1006-1026
-
-
Nikolova, N.1
Jaworska, J.2
-
95
-
-
0030771347
-
QSAR and 3D QSAR in drug design. Part 1. Methodology
-
Kubinyi, H. QSAR and 3D QSAR in drug design. Part 1. Methodology. Drug Discov. Today, 1997, 2, 457-467.
-
(1997)
Drug Discov. Today
, vol.2
, pp. 457-467
-
-
Kubinyi, H.1
-
96
-
-
33645923096
-
Computational methods in developing quantitative structure-activity relationships (QSAR): A review
-
Dudek, A.Z.; Arodz, T́.; Gálvez, J. Computational methods in developing quantitative structure-activity relationships (QSAR): a review. Comb. Chem. High Throughput Screen., 2006, 9, 213-228.
-
(2006)
Comb. Chem. High Throughput Screen
, vol.9
, pp. 213-228
-
-
Dudek, A.Z.1
Arodz, T.2
Gálvez, J.3
-
97
-
-
0040914011
-
ρ-σ-π analysis: A method for the correlation of biological activity and chemical structure
-
Hansch, C.; Fujita, T. ρ-σ-π analysis: a method for the correlation of biological activity and chemical structure. J. Am. Chem. Soc., 1964, 86, 1616-1626.
-
(1964)
J. Am. Chem. Soc
, vol.86
, pp. 1616-1626
-
-
Hansch, C.1
Fujita, T.2
-
98
-
-
0014150513
-
Structure-activity relationship in the auxin activity of mono-substituted phenylacetic acids
-
Muir, R.M.; Fujita, T.; Hansch, T. Structure-activity relationship in the auxin activity of mono-substituted phenylacetic acids. Plant Physiol., 1967, 42, 1519-1526.
-
(1967)
Plant Physiol
, vol.42
, pp. 1519-1526
-
-
Muir, R.M.1
Fujita, T.2
Hansch, T.3
-
99
-
-
0014146886
-
Analysis of the structure-activity relationship of the sulfonamide drugs using substituent constants
-
Fujita, T.; Hansch, C. Analysis of the structure-activity relationship of the sulfonamide drugs using substituent constants. J. Med. Chem., 1967, 10, 991-1000.
-
(1967)
J. Med. Chem
, vol.10
, pp. 991-1000
-
-
Fujita, T.1
Hansch, C.2
-
100
-
-
0030828787
-
QSAR and 3D QSAR in drug design. Part 2. Applications and problems
-
Kubinyi, H. QSAR and 3D QSAR in drug design. Part 2. Applications and problems. Drug Discov. Today, 1997, 2, 538-546.
-
(1997)
Drug Discov. Today
, vol.2
, pp. 538-546
-
-
Kubinyi, H.1
-
101
-
-
0035263818
-
Chem-bioinformatics and QSAR: A review of QSAR lacking positive hydrophobic terms
-
Hansch, C.; Kurup, A.; Garg, R.; Gao, H. Chem-bioinformatics and QSAR: a review of QSAR lacking positive hydrophobic terms. Chem. Rev., 2001, 101, 619-672.
-
(2001)
Chem. Rev
, vol.101
, pp. 619-672
-
-
Hansch, C.1
Kurup, A.2
Garg, R.3
Gao, H.4
-
102
-
-
0442307441
-
Efflux-mediated drug resistance in bacteria
-
Li, X.-Z.; Nikaido, H. Efflux-mediated drug resistance in bacteria. Drugs, 2004, 64, 159-204.
-
(2004)
Drugs
, vol.64
, pp. 159-204
-
-
Li, X.-Z.1
Nikaido, H.2
-
103
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer III, R.D.; Patterson, D.E.; Bunce, J.D. 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
-
104
-
-
0026292147
-
HINT: A new method of empirical hydrophobic field calculation for CoMFA
-
Kellogg, G.E.; Semus, S.F.; Abraham, D.J. HINT: a new method of empirical hydrophobic field calculation for CoMFA. J. Comput.- Aided Mol. Des., 1991, 5, 545-552.
-
(1991)
J. Comput.- Aided Mol. Des
, vol.5
, pp. 545-552
-
-
Kellogg, G.E.1
Semus, S.F.2
Abraham, D.J.3
-
105
-
-
23844477186
-
Application of 3D-QSAR techniques in anti-HIV1 drug design - an overview
-
Debnath, A.K. Application of 3D-QSAR techniques in anti-HIV1 drug design - an overview. Curr. Pharm. Des., 2005, 11, 3091-3110.
-
(2005)
Curr. Pharm. Des
, vol.11
, pp. 3091-3110
-
-
Debnath, A.K.1
-
106
-
-
0027978699
-
3D-QSAR of human immunodeficiency virus (I) protease inhibitors. III. Interpretation of CoMFA results
-
Oprea, T.I.; Waller, C.L.; Marshall, G.R. 3D-QSAR of human immunodeficiency virus (I) protease inhibitors. III. Interpretation of CoMFA results. Drug Des. Discov., 1994, 12, 29-51.
-
(1994)
Drug Des. Discov
, vol.12
, pp. 29-51
-
-
Oprea, T.I.1
Waller, C.L.2
Marshall, G.R.3
-
107
-
-
28844455041
-
3D-QSAR study of ring-substituted quinolone class of anti-tubercular agents
-
Nayyar, A.; Malde, A.; Jain, R.; Coutinho, E. 3D-QSAR study of ring-substituted quinolone class of anti-tubercular agents. Bioorg. Med. Chem., 2006, 14, 847-856.
-
(2006)
Bioorg. Med. Chem
, vol.14
, pp. 847-856
-
-
Nayyar, A.1
Malde, A.2
Jain, R.3
Coutinho, E.4
-
108
-
-
0029881811
-
Lipophilicity in molecular modeling
-
Testa, B.; Carrupt, P.-A.; Gaillard, P.; Billois, A.; Weber, P. Lipophilicity in molecular modeling. Pharm. Res., 1996, 13, 335-343.
-
(1996)
Pharm. Res
, vol.13
, pp. 335-343
-
-
Testa, B.1
Carrupt, P.-A.2
Gaillard, P.3
Billois, A.4
Weber, P.5
-
109
-
-
0028411658
-
Molecular lipophilicity potential, a tool in 3D-QSAR: Methods and applications
-
Gaillard, P.; Carrupt, P.-A.; Testa, B.; Boudon, A. Molecular lipophilicity potential, a tool in 3D-QSAR: methods and applications. J. Comput.-Aided Mol. Des., 1994, 8, 83-96.
-
(1994)
J. Comput.-Aided Mol. Des
, vol.8
, pp. 83-96
-
-
Gaillard, P.1
Carrupt, P.-A.2
Testa, B.3
Boudon, A.4
-
110
-
-
0033491040
-
Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs)
-
Barreca, M.L.; Carotti, A.; Carrieri, A.; Chimirri, A.; Monforte, A.M.; Calace, M.P.; Rao, A. Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs). Bioorg. Med. Chem., 1999, 7, 2283-2292.
-
(1999)
Bioorg. Med. Chem
, vol.7
, pp. 2283-2292
-
-
Barreca, M.L.1
Carotti, A.2
Carrieri, A.3
Chimirri, A.4
Monforte, A.M.5
Calace, M.P.6
Rao, A.7
-
111
-
-
0038513715
-
Binding models of reversible inhibitors to type-B monoamine oxidase
-
Carrieri, A.; Carotti, A.; Barreca, M.L.; Altomare, C. Binding models of reversible inhibitors to type-B monoamine oxidase. J. Comput.-Aided Mol. Des., 2002, 16, 769.
-
(2002)
J. Comput.-Aided Mol. Des
, vol.16
, pp. 769
-
-
Carrieri, A.1
Carotti, A.2
Barreca, M.L.3
Altomare, C.4
-
112
-
-
33847217585
-
Molecular lipophilicity in protein modeling and drug design
-
Efremov, R.G.; Chugunov, A.O.; Pyrkov, T.V.; Priestle, J.P.; Arseniev, A.S.; Jocoby, E. Molecular lipophilicity in protein modeling and drug design. Curr. Med. Chem., 2007, 14, 393-415.
-
(2007)
Curr. Med. Chem
, vol.14
, pp. 393-415
-
-
Efremov, R.G.1
Chugunov, A.O.2
Pyrkov, T.V.3
Priestle, J.P.4
Arseniev, A.S.5
Jocoby, E.6
-
113
-
-
0242443693
-
Force fields for protein simulation
-
Ponder, J.W.; Case, D.A. Force fields for protein simulation. Adv. Protein Chem., 2003, 66, 27-85.
-
(2003)
Adv. Protein Chem
, vol.66
, pp. 27-85
-
-
Ponder, J.W.1
Case, D.A.2
-
114
-
-
0016352763
-
Surface area and hydrophobic energy
-
Chothia, C. Surface area and hydrophobic energy. Nature, 1974, 248, 338-339.
-
(1974)
Nature
, vol.248
, pp. 338-339
-
-
Chothia, C.1
-
115
-
-
0027349239
-
Hydration and heat stability effects on protein unfolding
-
Oobatake, M.; Ooi, T. Hydration and heat stability effects on protein unfolding. Prog. Biophys. Mol. Biol., 1993, 59, 237-284.
-
(1993)
Prog. Biophys. Mol. Biol
, vol.59
, pp. 237-284
-
-
Oobatake, M.1
Ooi, T.2
-
116
-
-
3342936878
-
An SCF solvation model for the hydrophobic effect and absolute free energies of aqueous solvation
-
Cramer, C.J.; Truhlar, D.G. An SCF solvation model for the hydrophobic effect and absolute free energies of aqueous solvation. Science, 1992 256, 213-217.
-
(1992)
Science
, vol.256
, pp. 213-217
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
117
-
-
0026416668
-
Reconciling the magnitude of the microscopic and macroscopic hydrophobic effects
-
Sharp, K.A.; Nicholls, A.; Fine, R.F.; Honig, B. Reconciling the magnitude of the microscopic and macroscopic hydrophobic effects. Science, 1991, 252, 106-109.
-
(1991)
Science
, vol.252
, pp. 106-109
-
-
Sharp, K.A.1
Nicholls, A.2
Fine, R.F.3
Honig, B.4
-
118
-
-
0026539511
-
Structure derived hydrophobic potential. Hydrophobic potential derived from X-ray structures of globular proteins is able to identify native folds
-
Cesari, G.; Sippl, M.J. Structure derived hydrophobic potential. Hydrophobic potential derived from X-ray structures of globular proteins is able to identify native folds. J. Mol. Biol., 1992, 224, 725-732.
-
(1992)
J. Mol. Biol
, vol.224
, pp. 725-732
-
-
Cesari, G.1
Sippl, M.J.2
-
119
-
-
0033532905
-
Hydrophobic force fields as a molecular alternative to surface-area models
-
Hummer, G. Hydrophobic force fields as a molecular alternative to surface-area models. J. Am. Chem. Soc., 1999, 121, 6299-6305.
-
(1999)
J. Am. Chem. Soc
, vol.121
, pp. 6299-6305
-
-
Hummer, G.1
-
122
-
-
0028373666
-
The effect of physical organic properties on hydrophobic fields
-
Abraham, D.J.; Kellogg, G.E. The effect of physical organic properties on hydrophobic fields. J. Comput.-Aided Mol. Des., 1994, 8, 41-49.
-
(1994)
J. Comput.-Aided Mol. Des
, vol.8
, pp. 41-49
-
-
Abraham, D.J.1
Kellogg, G.E.2
-
123
-
-
0037030649
-
Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water
-
Cozzini, P.; Fonabaio, M.; Marabotti, A.; Abraham, D.J.; Kellogg, G.E.; Mozzarelli, A. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water. J. Med. Chem., 2002, 45, 2469-2483.
-
(2002)
J. Med. Chem
, vol.45
, pp. 2469-2483
-
-
Cozzini, P.1
Fonabaio, M.2
Marabotti, A.3
Abraham, D.J.4
Kellogg, G.E.5
Mozzarelli, A.6
-
124
-
-
34250205587
-
The consequences of scoring docked ligand conformations using free energy correlations
-
Spyrakis, F.; Amadasi, A.; Fornabaio, M.; Abraham, D.J.; Mozzarelli, A.; Kellogg, G.E. The consequences of scoring docked ligand conformations using free energy correlations. Eur. J. Med. Chem., 2007, 42, 921-933.
-
(2007)
Eur. J. Med. Chem
, vol.42
, pp. 921-933
-
-
Spyrakis, F.1
Amadasi, A.2
Fornabaio, M.3
Abraham, D.J.4
Mozzarelli, A.5
Kellogg, G.E.6
-
125
-
-
0141923634
-
Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes
-
Fornabaio, M.; Cozzini, P.; Mozzarelli, A.; Abraham, D.J.; Kellogg, G.E. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes. J. Med. Chem., 2003, 46, 4487-4500.
-
(2003)
J. Med. Chem
, vol.46
, pp. 4487-4500
-
-
Fornabaio, M.1
Cozzini, P.2
Mozzarelli, A.3
Abraham, D.J.4
Kellogg, G.E.5
-
126
-
-
4143081344
-
Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexes
-
Fornabaio, M.; Spyrakis, F.; Mozzarelli, A.; Cozzini, P.; Abraham, D.J.; Kellogg, G.E. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexes. J. Med. Chem., 2004, 47, 4507-4516.
-
(2004)
J. Med. Chem
, vol.47
, pp. 4507-4516
-
-
Fornabaio, M.1
Spyrakis, F.2
Mozzarelli, A.3
Cozzini, P.4
Abraham, D.J.5
Kellogg, G.E.6
-
127
-
-
40749153054
-
Docking and hydropathic scoring of polysubstituted pyrrole compounds with antitubulin activity
-
Tripathi, A.; Fornabaio, M.; Kellogg, G.E.; Gupton, J.T.; Gewirtz, D.A.; Yeudall, W.A.; Vega, N.E.; Mooberry, S. Docking and hydropathic scoring of polysubstituted pyrrole compounds with antitubulin activity. Bioorg. Med. Chem., 2008, 16, 2235-2242.
-
(2008)
Bioorg. Med. Chem
, vol.16
, pp. 2235-2242
-
-
Tripathi, A.1
Fornabaio, M.2
Kellogg, G.E.3
Gupton, J.T.4
Gewirtz, D.A.5
Yeudall, W.A.6
Vega, N.E.7
Mooberry, S.8
-
128
-
-
58549083941
-
Design, synthesis and biological evaluation of novel stilbene-based antitumor agents
-
Simoni, D.; Invidiata, F.P.; Eleopra, M.; Marchetti, P.; Rondanin, R.; Baruchello, R.; Grisolia, G.; Tripathi, A.; Kellogg, G.E.; Durrant, D.; Lee, R.M. Design, synthesis and biological evaluation of novel stilbene-based antitumor agents. Bioorg. Med. Chem., 2009, 17, 512-522.
-
(2009)
Bioorg. Med. Chem
, vol.17
, pp. 512-522
-
-
Simoni, D.1
Invidiata, F.P.2
Eleopra, M.3
Marchetti, P.4
Rondanin, R.5
Baruchello, R.6
Grisolia, G.7
Tripathi, A.8
Kellogg, G.E.9
Durrant, D.10
Lee, R.M.11
-
129
-
-
33947363286
-
A second receptor binding site on human parainfluenza virus type 3 hemagglutinin-neuraminidase contributes to activation of fusion mechanism
-
Porotto, M.; Fornabaio, M.; Kellogg, G.E.; Moscona, A. A second receptor binding site on human parainfluenza virus type 3 hemagglutinin-neuraminidase contributes to activation of fusion mechanism. J. Virol., 2007, 81, 3216-3228.
-
(2007)
J. Virol
, vol.81
, pp. 3216-3228
-
-
Porotto, M.1
Fornabaio, M.2
Kellogg, G.E.3
Moscona, A.4
-
130
-
-
0035866237
-
Computationally accessible method for estimating free energy changes resulting from site-specific mutations of biomolecules: Systematic model building and structural/hydropathic analysis of deoxy and oxy hemoglobins
-
Burnett, J.C.; Botti, P.; Abraham, D.J.; Kellogg, G.E. Computationally accessible method for estimating free energy changes resulting from site-specific mutations of biomolecules: systematic model building and structural/hydropathic analysis of deoxy and oxy hemoglobins. Protein Struct. Funct. Genet., 2001, 42, 355-377.
-
(2001)
Protein Struct. Funct. Genet
, vol.42
, pp. 355-377
-
-
Burnett, J.C.1
Botti, P.2
Abraham, D.J.3
Kellogg, G.E.4
-
131
-
-
1542358019
-
A computational model for anthracycline binding to DNA: Tuning groove-binding intercalators for specific sequences
-
Cashman, D.J.; Kellogg, G.E. A computational model for anthracycline binding to DNA: Tuning groove-binding intercalators for specific sequences. J. Med. Chem., 2004, 47, 1360-1374.
-
(2004)
J. Med. Chem
, vol.47
, pp. 1360-1374
-
-
Cashman, D.J.1
Kellogg, G.E.2
-
132
-
-
69249222839
-
Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT
-
Bayden, A.S.; Fornabaio, M.; Scarsdale, J.N.; Kellogg, G.E. Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT. J. Comput.-Aided Mol. Des., 2009, 23, 621-632.
-
(2009)
J. Comput.-Aided Mol. Des
, vol.23
, pp. 621-632
-
-
Bayden, A.S.1
Fornabaio, M.2
Scarsdale, J.N.3
Kellogg, G.E.4
-
133
-
-
33645106609
-
Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: Predictive tools for characterizing the roles of water in biomolecules
-
Amadasi, A.; Spyrakis, F.; Cozzini, P.; Abraham, D.J.; Kellogg, G.E.; Mozzarelli, A. Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules. J. Mol. Biol., 2006, 358, 289-309.
-
(2006)
J. Mol. Biol
, vol.358
, pp. 289-309
-
-
Amadasi, A.1
Spyrakis, F.2
Cozzini, P.3
Abraham, D.J.4
Kellogg, G.E.5
Mozzarelli, A.6
-
134
-
-
0000746745
-
Multivariate characterization of molecules for QSAR analysis
-
Goodford, P. Multivariate characterization of molecules for QSAR analysis. J. Chemometrics, 1996, 10, 107-117.
-
(1996)
J. Chemometrics
, vol.10
, pp. 107-117
-
-
Goodford, P.1
-
135
-
-
39749105264
-
Robust classification of "relevant" water molecules in putative protein binding sites
-
Amadasi, A.; Surface, J.A.; Spyrakis, F.; Cozzini, P.; Mozzarelli, A.; Kellogg, G.E. Robust classification of "relevant" water molecules in putative protein binding sites. J. Med. Chem., 2008, 51, 1063-1067.
-
(2008)
J. Med. Chem
, vol.51
, pp. 1063-1067
-
-
Amadasi, A.1
Surface, J.A.2
Spyrakis, F.3
Cozzini, P.4
Mozzarelli, A.5
Kellogg, G.E.6
-
136
-
-
0032554868
-
Molecular modeling of phenothiazines and related drugs as multidrug resistance modifiers. A comparative molecular field analysis study
-
Pajeva, I.; Wiese, M. Molecular modeling of phenothiazines and related drugs as multidrug resistance modifiers. A comparative molecular field analysis study. J. Med. Chem., 1998, 41, 1815-1826.
-
(1998)
J. Med. Chem
, vol.41
, pp. 1815-1826
-
-
Pajeva, I.1
Wiese, M.2
-
137
-
-
0036583893
-
Molecular modeling of triazine type MDR modulators using CoMFA and CoMSIA approaches
-
Tsakovska, I.M.; Pajeva, I.K. Molecular modeling of triazine type MDR modulators using CoMFA and CoMSIA approaches. SAR QSAR Environ. Res., 2002, 13, 473-484.
-
(2002)
SAR QSAR Environ. Res
, vol.13
, pp. 473-484
-
-
Tsakovska, I.M.1
Pajeva, I.K.2
-
138
-
-
0028227183
-
Structural determinants of high-affinity binding of ryanoids to the vertebrate skeletal muscle ryanodine receptor: A comparative molecular field analysis
-
Welch, W.; Ahmad, S.; Airey, J.A.; Geron, K.; Humerickhouse, R.A.; Besch, Jr., H.R.; Deslongchamps, P.; Sutko, J.L. Structural determinants of high-affinity binding of ryanoids to the vertebrate skeletal muscle ryanodine receptor: a comparative molecular field analysis. Biochemistry, 1994, 33, 6074-6085.
-
(1994)
Biochemistry
, vol.33
, pp. 6074-6085
-
-
Welch, W.1
Ahmad, S.2
Airey, J.A.3
Geron, K.4
Humerickhouse, R.A.5
Besch Jr., H.R.6
Deslongchamps, P.7
Sutko, J.L.8
-
139
-
-
0032542255
-
Repaglinide and related hypoglycemic benzoic acid derivatives
-
Grell, W.; Hurnaus, R.; Griss, G.; Sauter, R.; Rupprecht, E.; Mark, M.; Luger, P.; Nar, H.; Wittneben, H.; Muller, P. Repaglinide and related hypoglycemic benzoic acid derivatives. J. Med. Chem. 1998, 41, 5219-5246.
-
(1998)
J. Med. Chem
, vol.41
, pp. 5219-5246
-
-
Grell, W.1
Hurnaus, R.2
Griss, G.3
Sauter, R.4
Rupprecht, E.5
Mark, M.6
Luger, P.7
Nar, H.8
Wittneben, H.9
Muller, P.10
-
140
-
-
0033004250
-
Comparative molecular field analysis and energy interaction studies of thrombin-inhibitor complexes
-
Bursi, R.; Grootenhuis, P.D.J.Comparative molecular field analysis and energy interaction studies of thrombin-inhibitor complexes. J. Comput.-Aided Mol. Des., 1999, 13, 221-232.
-
(1999)
J. Comput.-Aided Mol. Des
, vol.13
, pp. 221-232
-
-
Bursi, R.1
Grootenhuis, P.D.J.2
-
142
-
-
0008496270
-
Finding optimum field models for 3D QSAR
-
Kellogg, G.E. Finding optimum field models for 3D QSAR. Med. Chem. Res., 1997, 7, 417-427.
-
(1997)
Med. Chem. Res
, vol.7
, pp. 417-427
-
-
Kellogg, G.E.1
-
143
-
-
33645941696
-
New application design for a 3D hydropathic map-based search for potential water molecules bridging between protein and ligand
-
Kellogg, G.E.; Fornabaio, M.; Chen, D.L.; Abraham, D.J. New application design for a 3D hydropathic map-based search for potential water molecules bridging between protein and ligand. Internet Electron. J. Mol. Des., 2005, 4, 194-209.
-
(2005)
Internet Electron. J. Mol. Des
, vol.4
, pp. 194-209
-
-
Kellogg, G.E.1
Fornabaio, M.2
Chen, D.L.3
Abraham, D.J.4
-
144
-
-
77949383338
-
-
http://www.edusoft-lc.com/toolkits/
-
-
-
-
145
-
-
0031557390
-
Factors affecting the ability of energy functions to discriminate correct from incorrect folds
-
Park, B.H.; Huang, E.S.; Levitt, M. Factors affecting the ability of energy functions to discriminate correct from incorrect folds. J. Mol. Biol., 1997, 266, 831-846.
-
(1997)
J. Mol. Biol
, vol.266
, pp. 831-846
-
-
Park, B.H.1
Huang, E.S.2
Levitt, M.3
|