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- Title
Ligand binding to domain-3 of human serum albumin: a chemometric analysis.
- Authors
Hajduk, Philip J.; Mendoza, Renaldo; Petros, Andrew M.; Huth, Jeffrey R.; Bures, Mark; Fesik, Stephen W.; Martin, Yvonne C.
- 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.
- Subjects
LIGAND binding (Biochemistry); BIOCHEMISTRY; DNA-ligand interactions; MOLECULAR recognition; SERUM albumin; ALBUMINS
- Publication
Journal of Computer-Aided Molecular Design, 2003, Vol 17, Issue 2-4, p93
- ISSN
0920-654X
- Publication type
Article
- DOI
10.1023/A:1025305520585