Computational methods for the prediction of 'drug-likeness'

作者: David E Clark , Stephen D Pickett

DOI: 10.1016/S1359-6446(99)01451-8

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摘要: … filters that can distinguish between compounds that are drug-like and non-drug-like. The lack of validated sets of drugs and non-drugs is a disadvantage for these methods and there are …

参考文章(55)
Subhash C. Basak, Brian D. Gute, Lester R. Drewes, Predicting blood-brain transport of drugs: a computational approach. Pharmaceutical Research. ,vol. 13, pp. 775- 778 ,(1996) , 10.1023/A:1016064003554
Patric Stenberg, Kristina Luthman, Per Artursson, Prediction of membrane permeability to peptides from calculated dynamic molecular surface properties. Pharmaceutical Research. ,vol. 16, pp. 205- 212 ,(1999) , 10.1023/A:1018816122458
Lene Hjorth Krarup, Inge Thøger Christensen, Lars Hovgaard, Sven Frokjaer, Predicting Drug Absorption from Molecular Surface Properties Based on Molecular Dynamics Simulations Pharmaceutical Research. ,vol. 15, pp. 972- 978 ,(1998) , 10.1023/A:1011905522110
Robert A. Conradi, Allen R. Hilgers, Norman F. H. Ho, Philip S. Burton, The Influence of Peptide Structure on Transport Across Caco-2 Cells Pharmaceutical Research. ,vol. 8, pp. 1453- 1460 ,(1991) , 10.1023/A:1015825912542
Robert A. Conradi, Alien R. Hilgers, Norman F. H. Ho, Philip S. Burton, The influence of peptide structure on transport across Caco-2 cells. II. Peptide bond modification which results in improved permeability. Pharmaceutical Research. ,vol. 9, pp. 435- 439 ,(1992) , 10.1023/A:1015867608405
Katrin Palm, Patric Stenberg, Kristina Luthman, Per Artursson1, Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans Pharmaceutical Research. ,vol. 14, pp. 568- 571 ,(1997) , 10.1023/A:1012188625088
Ulf Norinder, Thomas Österberg, Per Artursson, Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parametrization and PLS statistics Pharmaceutical Research. ,vol. 14, pp. 1786- 1791 ,(1997) , 10.1023/A:1012196216736
William M. Pardridge, CNS Drug Design Based on Principles of Blood‐Brain Barrier Transport Journal of Neurochemistry. ,vol. 70, pp. 1781- 1792 ,(2002) , 10.1046/J.1471-4159.1998.70051781.X
David Weininger, SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules Journal of Chemical Information and Computer Sciences. ,vol. 28, pp. 31- 36 ,(1988) , 10.1021/CI00057A005
H. Fischer, R. Gottschlich, A. Seelig, Blood-brain barrier permeation : molecular parameters governing passive diffusion The Journal of Membrane Biology. ,vol. 165, pp. 201- 211 ,(1998) , 10.1007/S002329900434