A chemogenomic analysis of ionization constants--implications for drug discovery.

ABSTRACT: Chemogenomics methods seek to characterize the interaction between drugs and biological systems and are an important guide for the selection of screening compounds. The acid/base character of drugs has a profound influence on their affinity for the receptor, on their absorption, distribution, metabolism, excretion and toxicity (ADMET) profile and the way the drug can be formulated. In particular, the charge state of a molecule greatly influences its lipophilicity and biopharmaceutical characteristics. This study investigates the acid/base profile of human small-molecule drugs, chemogenomics datasets and screening compounds including a natural products set. We estimate the acid-ionization constant (pK(a)) values of these compounds and determine the identity of the ionizable functional group

SUBMITTER: Manallack DT 

PROVIDER: S-EPMC3777741 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature