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A Rapid and Quantitative Fluorimetric Method for Protein-Targeting Small Molecule Drug Screening
Published on: October 16, 2015
Ligand binding to domain-3 of human serum albumin: a chemometric analysis
Philip J Hajduk1, Renaldo Mendoza, Andrew M Petros
1Pharmaceutical Discovery Division, Abbott Laboratories, Abbott Park, IL 60044, USA. philip.hajduk@abbott.com
Abstract:
A detailed chemometric analysis of ligand binding to domain-3A of human serum albumin is described. NMR and fluorescence data on a set of 889 chemically diverse compounds were used to develop a group contribution model based on 74 chemical fragments that is in good agreement with the experimental data (R2 = 0.94, Q2 = 0.90). The structural descriptors used in this analysis comprise a convenient look-up table for quantitatively estimating the effect that a particular group will have on albumin binding. This information can be valuable for optimizing a particular series of compounds for drug development.
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