title: A structure-based model for predicting serum albumin binding.
abstract: One of the many factors involved in determining the distribution and metabolism of a compound is the strength of its binding to human serum albumin. While experimental and QSAR approaches for determining binding to albumin exist, various factors limit their ability to provide accurate binding affinity for novel compounds. Thus, to complement the existing tools, we have developed a structure-based model of serum albumin binding. Our approach for predicting binding incorporated the inherent flexibility and promiscuity known to exist for albumin. We found that a weighted combination of the predicted logP and docking score most accurately distinguished between binders and nonbinders. This model was successfully used to predict serum albumin binding in a large test set of therapeutics that had experimental binding data.
authors.affiliation: Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California, United States of America.
authors.forename: Katrina W
authors.initials: KW
authors.lastname: Lexa
authors.affiliation: Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California, United States of America.
authors.forename: Elena
authors.initials: E
authors.lastname: Dolghih
authors.affiliation: Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California, United States of America.
authors.forename: Matthew P
authors.initials: MP
authors.lastname: Jacobson
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D012709:Serum Albumin / Q000737:chemistry* / Q000378:metabolism; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands; D012709:Serum Albumin