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
[51]   Theoretical calculation and prediction of drug transport processes using simple parameters and partial least squares projections to latent structures (PLS) statistics.: The use of electrotopological state indices [J].
Norinder, U ;
Österberg, T .
JOURNAL OF PHARMACEUTICAL SCIENCES, 2001, 90 (08) :1076-1085
[52]   Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parametrization and PLS statistics [J].
Norinder, U ;
Österberg, T ;
Artursson, P .
PHARMACEUTICAL RESEARCH, 1997, 14 (12) :1786-1791
[53]  
NORINDER U, UNPUB
[54]  
Noyes AA., 1897, J AM CHEM SOC, V19, P930, DOI [DOI 10.1021/JA02086A003, 10.1021/ja02086a003]
[55]   Toward minimalistic modeling of oral drug absorption [J].
Oprea, TI ;
Gottfries, J .
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1999, 17 (5-6) :261-+
[56]   Prediction of polar surface area and drug transport processes using simple parameters and PLS statistics [J].
Österberg, T ;
Norinder, U .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2000, 40 (06) :1408-1411
[57]   Prediction of drug transport processes using simple parameters and PLS statistics -: The use of ACD/logP and ACD/ChemSketch descriptors [J].
Österberg, T ;
Norinder, U .
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 2001, 12 (03) :327-337
[58]   Polar molecular surface properties predict the intestinal absorption of drugs in humans [J].
Palm, K ;
Stenberg, P ;
Luthman, K ;
Artursson, P .
PHARMACEUTICAL RESEARCH, 1997, 14 (05) :568-571
[59]   Evaluation of dynamic polar molecular surface area as predictor of drug absorption: Comparison with other computational and experimental predictors [J].
Palm, K ;
Luthman, K ;
Ungell, AL ;
Strandlund, G ;
Beigi, F ;
Lundahl, P ;
Artursson, P .
JOURNAL OF MEDICINAL CHEMISTRY, 1998, 41 (27) :5382-5392
[60]   CONTRIBUTION OF SOLVENT DRAG THROUGH INTERCELLULAR-JUNCTIONS TO ABSORPTION OF NUTRIENTS BY THE SMALL-INTESTINE OF THE RAT [J].
PAPPENHEIMER, JR ;
REISS, KZ .
JOURNAL OF MEMBRANE BIOLOGY, 1987, 100 (02) :123-136