Automated selection of compounds with physicochemical properties to maximize bioavailability and druglikeness.

ABSTRACT: Adequate bioavailability is one of the essential properties for an orally administered drug. Lipinski and others have formulated simplified rules in which compounds that satisfy selected physiochemical properties, for example, molecular weight (MW) ≤ 500 or the logarithm of the octanol-water partition coefficient, log P(o/w) < 5, are anticipated to likely have pharmacokinetic properties appropriate for oral administration. However, these schemes do not simultaneously consider the combination of the physiochemical properties, complicating their application in a more automated fashion. To overcome this, we present a novel method to select compounds with a combination of physicochemical properties that maximize bioavailability and druglikeness based on compounds in the World Drug Index databa

SUBMITTER: Oashi T 

PROVIDER: S-EPMC3160130 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature