albumin - publications
Automated ligand- and structure-based protocol for in silico prediction of Human Serum Albumin binding.
J Chem Inf Model. 2013 Mar 10;
Authors: Hall ML, Jorgensen WL, Whitehead L
Plasma protein binding has a profound impact on the pharmacokinetic and pharmacodynamic properties of many drug candidates and is thus an integral component of drug discovery. Nevertheless, extant methods to examine small-molecule interactions with plasma protein have various limitations, thus creating a need for alternative methods. Herein we present a comprehensive and cross-validated in silico workflow for the prediction of small-molecule binding to Human Serum Albumin (HSA), the most ubiquitous plasma protein. This protocol reliably predicts small-molecule interactions with HSA, including a binding affinity calculation using multiple linear regression methods, binding site prediction using a naive-Bayes classifier, and a three-dimensional binding pose using induced fit docking. Further, this workflow is implemented in a portable and automated format that can be downloaded and used by other end users, either as is or with customization.
PMID: 23472823 [PubMed - as supplied by publisher]