In silico modelling of ADMET-a minireview of work from 2000 to 2004.
This article represents a minireview of work published so far in the 21st century in the in silico ADMET field of research related to investigations in the areas of solubility, hERG and cytochrome P450 3A4. Various approaches including 2D- and 3D-QSARs and pharmacophore modelling are discussed. The pros and cons of the methods used and models derived are examined. More general remarks on model development and validation are also reported.
Norinder
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AstraZeneca R&D Södertälje, Chemistry, SE-151 85 Södertälje, Sweden. ulf.norinder@astrazeneca.com
D003198:Computer Simulation; D017076:Computer-Aided Design; D051544:Cytochrome P-450 CYP3A; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000378:metabolism; D015195:Drug Design; D000072237:ERG1 Potassium Channel; D051638:Ether-A-Go-Go Potassium Channels; D006801:Humans; D008958:Models, Molecular; D024642:Potassium Channels, Voltage-Gated / Q000737:chemistry / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012995:Solubility
D000072237:ERG1 Potassium Channel; D051638:Ether-A-Go-Go Potassium Channels; C000606913:KCNH2 protein, human; D024642:Potassium Channels, Voltage-Gated; D003577:Cytochrome P-450 Enzyme System; C104464:CYP3A protein, human; D051544:Cytochrome P-450 CYP3A