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Ligand binding to domain-3 of human serum albumin: a chemometric analysis

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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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Authors and Affiliations

  1. Pharmaceutical Discovery Division, Abbott Laboratories, Abbott Park, IL, 60044

    Philip J. Hajduk, Renaldo Mendoza, Andrew M. Petros, Jeffrey R. Huth, Mark Bures, Stephen W. Fesik & Yvonne C. Martin

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  1. Philip J. Hajduk
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  2. Renaldo Mendoza
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  3. Andrew M. Petros
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  4. Jeffrey R. Huth
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  5. Mark Bures
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  6. Stephen W. Fesik
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  7. Yvonne C. Martin
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Hajduk, P.J., Mendoza, R., Petros, A.M. et al. Ligand binding to domain-3 of human serum albumin: a chemometric analysis. J Comput Aided Mol Des 17, 93–102 (2003). https://doi.org/10.1023/A:1025305520585

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