Chemoinformatics - predicting the physicochemical properties of 'drug-like' molecules.
A few major advances have occurred in the area of physicochemical modeling of organic compounds during the past several years, spurred on by changes in the pharmaceutical industry. Recent advances include the ability to categorize and screen the overall physicochemical properties of potential drug candidates based entirely on their molecular structures and the ability to model the components that contribute to the oral absorption characteristics of potential drug candidates.
Blake
J F
JF
Pfizer Inc., Groton, CT 06340, USA. blakejf@pfizer.com
D000042:Absorption; D000284:Administration, Oral; D003198:Computer Simulation; D006801:Humans; D008958:Models, Molecular; D010539:Permeability; D004364:Pharmaceutical Preparations / Q000008:administration & dosage / Q000737:chemistry* / Q000378:metabolism*; D012995:Solubility; D013329:Structure-Activity Relationship
D004364:Pharmaceutical Preparations