title: QSAR and ADME.
abstract: The prediction from structure of ADME (absorption, distribution, metabolism, elimination) of drug candidates is an important goal to achieve since it can considerably reduce the cost of drug development. Using our database of 10,700 QSAR, we are now reaching the point where we can make many useful comparisons that illustrate how ADME is a practical way to describe the way organic compounds react with living systems. We also show that Caco-2 cells are useful to model absorption, but the most generally useful parameter is the octanol/water partition coefficient. It should be noted, however, that in our opinion, an in silico prediction of ADME is still a long way in the future.
authors.affiliation: Pomona College, Department of Chemistry, Claremont, CA 91711, USA. atessier@pomona.edu
authors.forename: Corwin
authors.initials: C
authors.lastname: Hansch
authors.forename: Albert
authors.initials: A
authors.lastname: Leo
authors.forename: Suresh Babu
authors.initials: SB
authors.lastname: Mekapati
authors.forename: Alka
authors.initials: A
authors.lastname: Kurup
mesh_terms: D000818:Animals; D018938:Caco-2 Cells; D002397:Catfishes / Q000378:metabolism; D003621:Daphnia / Q000378:metabolism; D006801:Humans; D007408:Intestinal Absorption; D000442:Octanols / Q000737:chemistry; D004364:Pharmaceutical Preparations / Q000032:analysis / Q000097:blood / Q000737:chemistry* / Q000378:metabolism*; D010636:Phenols / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D014018:Tissue Distribution; D014867:Water / Q000737:chemistry
chemical_list: D000442:Octanols; D004364:Pharmaceutical Preparations; D010636:Phenols; D014867:Water