Prediction of drug solubility from structure.
The aqueous solubility of a drug is an important factor affecting its bioavailability. Numerous computational methods have been developed for the prediction of aqueous solubility from a compound's structure. A review is provided of the methodology and quality of results for the most useful procedures including the model implemented in the QikProp program. Viable methods now exist for predictions with less than 1 log unit uncertainty, which is adequate for prescreening synthetic candidates or design of combinatorial libraries. Further progress with predictive methods would require an experimental database of highly accurate solubilities for a large, diverse collection of drug-like molecules.
Jorgensen
William L
WL
Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA. william.jorgensen@yale.edu
Duffy
Erin M
EM
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D019295:Computational Biology; D008956:Models, Chemical; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011237:Predictive Value of Tests; D012995:Solubility
D004364:Pharmaceutical Preparations