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