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Automated cheminformatics and structure-based protocol for in silico prediction of Human Serum Albumin binding

Hall, Michelle and Jorgensen, William and Whitehead, Lewis (2013) Automated cheminformatics and structure-based protocol for in silico prediction of Human Serum Albumin binding. Journal of Chemical Information & Modeling, 53 (4). pp. 907-922. ISSN 1549-9596

Abstract

Plasma protein binding has a profound impact on the pharmacodynamic and pharmacokinetic properties of drug candidates and thus is integral to 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 protocol 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 binding site and binding pose. Further, this protocol is implemented in a portable and automated format that can be downloaded and used by other end users either as is or with customization.

Item Type: Article
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Date Deposited: 13 Oct 2015 13:13
Last Modified: 13 Oct 2015 13:13
URI: https://oak.novartis.com/id/eprint/9254

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