Prediction of ADMET properties

被引:233
作者
Norinder, Ulf
Bergstrom, Christel A. S.
机构
[1] AstraZeneca Research and Development Södertälje
[2] Center of Pharmaceutical Informatics, Department of Pharmacy, Uppsala University, 751 23 Uppsala
关键词
Absorption; ADMET; In silico; Predictions; Solubility;
D O I
10.1002/cmdc.200600155
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
The review de scribes some of the approa ches and technique s used today to derive in silico models for the prediction of ADMET properties. The article also discusses some of the fundamental requirements for deriving statistically sound and predictive ADMET relationships as well as some of the pitfalls and problems encountered during these investigations. It is the intension of the authors to make the reader aware of some of the challenges involved in deriving useful in silico ADMET models for drug development.
引用
收藏
页码:920 / 937
页数:18
相关论文
共 78 条
[1]   On the mechanism of human intestinal absorption [J].
Abraham, MH ;
Zhao, YH ;
Le, J ;
Hersey, A ;
Luscombe, CN ;
Reynolds, DP ;
Beck, G ;
Sherborne, B ;
Cooper, I .
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2002, 37 (07) :595-605
[2]   A THEORETICAL BASIS FOR A BIOPHARMACEUTIC DRUG CLASSIFICATION - THE CORRELATION OF IN-VITRO DRUG PRODUCT DISSOLUTION AND IN-VIVO BIOAVAILABILITY [J].
AMIDON, GL ;
LENNERNAS, H ;
SHAH, VP ;
CRISON, JR .
PHARMACEUTICAL RESEARCH, 1995, 12 (03) :413-420
[3]   MECHANISM OF PROTEIN SALTING IN AND SALTING OUT BY DIVALENT-CATION SALTS - BALANCE BETWEEN HYDRATION AND SALT BINDING [J].
ARAKAWA, T ;
TIMASHEFF, SN .
BIOCHEMISTRY, 1984, 23 (25) :5912-5923
[4]   Intestinal drug absorption and metabolism in cell cultures: Caco-2 and beyond [J].
Artursson, P ;
Borchardt, RT .
PHARMACEUTICAL RESEARCH, 1997, 14 (12) :1655-1658
[5]   CORRELATION BETWEEN ORAL-DRUG ABSORPTION IN HUMANS AND APPARENT DRUG PERMEABILITY COEFFICIENTS IN HUMAN INTESTINAL EPITHELIAL (CACO-2) CELLS [J].
ARTURSSON, P ;
KARLSSON, J .
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 1991, 175 (03) :880-885
[6]   EPITHELIAL TRANSPORT OF DRUGS IN CELL-CULTURE .1. A MODEL FOR STUDYING THE PASSIVE DIFFUSION OF DRUGS OVER INTESTINAL ABSORPTIVE (CACO-2) CELLS [J].
ARTURSSON, P .
JOURNAL OF PHARMACEUTICAL SCIENCES, 1990, 79 (06) :476-482
[7]   Molecular Descriptors influencing melting point and their role in classification of solid drugs [J].
Bergström, CAS ;
Norinder, U ;
Luthman, K ;
Artursson, P .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2003, 43 (04) :1177-1185
[8]   Absorption classification of oral drugs based on molecular surface properties [J].
Bergström, CAS ;
Strafford, M ;
Lazorova, L ;
Avdeef, A ;
Luthman, K ;
Artursson, P .
JOURNAL OF MEDICINAL CHEMISTRY, 2003, 46 (04) :558-570
[9]   COMMON ION EQUILIBRIA OF HYDROCHLORIDE SALTS AND THE SETSCHENOW EQUATION [J].
BOGARDUS, JB .
JOURNAL OF PHARMACEUTICAL SCIENCES, 1982, 71 (05) :588-590
[10]   Estimation of permeability by passive diffusion through Caco-2 cell monolayers using the drugs' lipophilicity and molecular weight [J].
Camenisch, G ;
Alsenz, J ;
van de Waterbeemd, H ;
Folkers, G .
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 1998, 6 (04) :313-319