Computational models to predict aqueous drug solubility, permeability and intestinal absorption.
In the last decade, poor intestinal absorption of candidate drugs intended for oral administration has been identified as a major bottleneck in drug development. Poor intestinal absorption can often be related to poor aqueous solubility and/or poor permeability across the intestinal wall. Other factors, such as poor stability and the metabolism of the compounds, can also decrease the amount of compound absorbed. In an effort to design compounds with enhanced absorption profile, theoretical predictions of solubility and permeability, among other factors, have gained increased interest, and a large number of papers have been published. In this review, the databases and techniques used for the development of in silico absorption models will be discussed. The focus is on aqueous drug solubility, which has become a major problem in drug development.
Bergström
Christel A S
CA
Uppsala University, Center of Pharmaceutical Informatics, Department of Pharmacy, Biomedical Centre, PO Box 580, SE-751 23 Uppsala, Sweden.
D007408:Intestinal Absorption; D008433:Mathematics; D008962:Models, Theoretical; D010539:Permeability; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D012995:Solubility; D012996:Solutions
D004364:Pharmaceutical Preparations; D012996:Solutions