The prediction of ADMET properties using structure information representations.
The electrotopological state and molecular connectivity indices are defined as a system for molecular-structure description, using the term Structure-Information Representation. This system is built on the depiction of a molecule as a network composed of atoms of varying valence electron counts that constitute the valence state, bonded in discrete patterns constituting an electrotopological state. The system is employed in the structure-activity analysis of two sets of ADMET data. Models are created relating hepatotoxicity and human metabolic stability. The validity of these models makes them useful for activity prediction.
Kier
Lemont B
LB
Department of Medicinal Chemistry, School of Pharmacy and The Center for the Study of Biological Complexity, Virginia Commonwealth University Richmond, VA 23298, USA.
Hall
Lowell H
LH
D006801:Humans; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010599:Pharmacokinetics; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship
D004364:Pharmaceutical Preparations