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Structure-Activity Tools Guide Medicinal Chemistry
Predictive models single out compounds with promising characteristics
from volumes of high-throughput screening data
Angelo de Palma
Drug Discovery and Development, November 2002
Application of hydrogen bonding calculations in property based drug
design [Review]
Michael H. Abraham, Adam Ibrahim, Andreas M. Zissimos, Yuan H. Zhao, John Comer and Derek P. Reynolds
Drug Discovery Today, 2002, 7:20:1056-1063
Algorithm Builder and decision trees discussed on p. 1062.
Abstract:
A drug can be characterized by 'descriptors' that include size (volume)
and H-bond acidity and H-bond basicity. These descriptors can be rapidly
estimated from structure by a fragment scheme and used to predict physicochemical
and transport properties of drug candidates (e.g. logP, solubility,
gastrointestinal absorption, permeability and blood-brain distribution).
The solvation equations can be interpreted to provide a qualitative
chemical insight into biological partition and transport mechanisms.
Applications to blood-brain partition and human intestinal absorption
(HIA) are discussed.
BioMedNet subscribers can view this article.
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