-
1
-
-
0029845112
-
Calculation procedures for molecular lipophilicity: A comparative study
-
R. Mannhold and K. Dross, Calculation procedures for molecular lipophilicity: a comparative study, Quant. Struct.-Act. Relat. 15 (1996) 403-409.
-
(1996)
Quant. Struct.-Act. Relat.
, vol.15
, pp. 403-409
-
-
Mannhold, R.1
Dross, K.2
-
2
-
-
0003670171
-
-
VCH, Weinheim
-
V. Pliska, R. Mannhold, H. van de Waterbeemd and H. Kubinyi, Lipophilicity in Drug Action and Toxicology, VCH, Weinheim 1996.
-
(1996)
Lipophilicity in Drug Action and Toxicology
-
-
Pliska, V.1
Mannhold, R.2
Van De Waterbeemd, H.3
Kubinyi, H.4
-
5
-
-
0034904365
-
Lipophilicity and membrane interactions of cationic-amphiphilic compounds: Syntheses and structure-property relationships
-
C. D. P. Klein, G. F. Tabeteh, A. V. Laguna, U. Holzgrabe and K. Mohr, Lipophilicity and membrane interactions of cationic-amphiphilic compounds: syntheses and structure-property relationships, Eur. J. Pharm. Sci. 14 (2001) 167-175.
-
(2001)
Eur. J. Pharm. Sci.
, vol.14
, pp. 167-175
-
-
Klein, C.D.P.1
Tabeteh, G.F.2
Laguna, A.V.3
Holzgrabe, U.4
Mohr, K.5
-
6
-
-
0024231177
-
Substituent effects on partition coefficients of barbituric acids
-
O. Wong and R. H. McKeown, Substituent effects on partition coefficients of barbituric acids, J. Pharm. Sci. 77 (1988) 926-932.
-
(1988)
J. Pharm. Sci.
, vol.77
, pp. 926-932
-
-
Wong, O.1
McKeown, R.H.2
-
7
-
-
84911792416
-
Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships III: Modeling hydrophobic interactions
-
A. K. Ghose, A. Pritchett and G. M. Crippen, Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships III: Modeling hydrophobic interactions, J. Comput. Chem. 9 (1988) 80-90.
-
(1988)
J. Comput. Chem.
, vol.9
, pp. 80-90
-
-
Ghose, A.K.1
Pritchett, A.2
Crippen, G.M.3
-
8
-
-
0000262640
-
A new atom-additive method for calculating partition coefficients
-
R. Wang, Y. Fu and L. Lai, A new atom-additive method for calculating partition coefficients, J. Chem. Inf. Comput. Sci. 37 (1997) 615-621.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 615-621
-
-
Wang, R.1
Fu, Y.2
Lai, L.3
-
9
-
-
0023965741
-
SMILES a chemical language and information system. 1. Introduction to methodology and encoding rules
-
D. Weininger, SMILES a chemical language and information system. 1. Introduction to methodology and encoding rules, J. Chem. Inf. Comput. Sci. 28 (1988) 31-36.
-
(1988)
J. Chem. Inf. Comput. Sci.
, vol.28
, pp. 31-36
-
-
Weininger, D.1
-
10
-
-
0029585123
-
Atom/fragment contribution method for estimating octanol-water partition coefficients
-
W. M. Meylan and P. H. Howard, Atom/fragment contribution method for estimating octanol-water partition coefficients, J. Pharm. Sci. 84 (1995) 83-92.
-
(1995)
J. Pharm. Sci.
, vol.84
, pp. 83-92
-
-
Meylan, W.M.1
Howard, P.H.2
-
11
-
-
0028266406
-
Comparison of reliabity of log P values for drugs calculated by several methods
-
I. Moriguchi, S. Hirono, I. Nakagome and H. Hirano, Comparison of reliabity of log P values for drugs calculated by several methods, Chem. Pharm. Bull. 42 (1994) 976-978.
-
(1994)
Chem. Pharm. Bull.
, vol.42
, pp. 976-978
-
-
Moriguchi, I.1
Hirono, S.2
Nakagome, I.3
Hirano, H.4
-
13
-
-
0003955925
-
-
American Chemical Society, Washington DC
-
C. Hansch, A. Leo and D. H. Hoekman, Exploring QSAR: Hydrophobic, Electronic, and Steric Constants, American Chemical Society, Washington DC 1995.
-
(1995)
Exploring QSAR: Hydrophobic, Electronic, and Steric Constants
-
-
Hansch, C.1
Leo, A.2
Hoekman, D.H.3
-
14
-
-
0000998565
-
Computer-assisted computation of partition coefficients from molecular structures using fragment constants
-
J. T. Chou and P. C. Jurs, Computer-assisted computation of partition coefficients from molecular structures using fragment constants, J. Chem. Inf. Comput. Sci. 19 (1979) 172-178.
-
(1979)
J. Chem. Inf. Comput. Sci.
, vol.19
, pp. 172-178
-
-
Chou, J.T.1
Jurs, P.C.2
-
15
-
-
0034609833
-
Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
-
P. Ertl, B. Rohde and P. Selzer, Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties, J. Med. Chem. 43 (2000) 3714-3717.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
-
16
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
C. A. Lipinski, F. Lombardo, B. W. Dominy and P. J. Feeney, Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings, Adv. Drug Del. Rev. 23 (1997) 3-25.
-
(1997)
Adv. Drug Del. Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
17
-
-
0000691934
-
Neural network modeling for estimation of partition coefficient based on atom-type electrotopological state indices
-
J. J. Huuskonen, D. J. Livingstone and I. V. Tetko, Neural network modeling for estimation of partition coefficient based on atom-type electrotopological state indices, J. Chem. Inf. Comput. Sci. 40 (2000) 947-955.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 947-955
-
-
Huuskonen, J.J.1
Livingstone, D.J.2
Tetko, I.V.3
-
18
-
-
0035273631
-
Internet software for the calculation of the lipophilicity and aqueous solubility of chemical compounds
-
I. V. Tetko, V. Y. Tanchuk, T. N. Kasheva and A. E. P. Villa, Internet software for the calculation of the lipophilicity and aqueous solubility of chemical compounds, J. Chem. Inf. Comput. Sci. 41 (2001) 246-252.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 246-252
-
-
Tetko, I.V.1
Tanchuk, V.Y.2
Kasheva, T.N.3
Villa, A.E.P.4
-
19
-
-
0036557849
-
Neural network studies. 4. Introduction to associative neural networks
-
I. V. Tetko, Neural network studies. 4. Introduction to associative neural networks, J. Chem. Inf. Comput. Sci. 42 (2002) 717-728.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 717-728
-
-
Tetko, I.V.1
-
20
-
-
0036757804
-
Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program
-
I. V. Tetko and V. Y. Tanchuk, Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program, J. Chem. Inf. Comput. Sci. 42 (2002) 1136-1145.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1136-1145
-
-
Tetko, I.V.1
Tanchuk, V.Y.2
-
21
-
-
0001177962
-
The E-state as an extended free valence
-
L. B. Kier and L. H. Hall, The E-state as an extended free valence, J. Chem. Inf. Comput. Sci. 37 (1997) 548-552.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 548-552
-
-
Kier, L.B.1
Hall, L.H.2
|