Automated ligand- and structure-based protocol for in silico prediction of human serum albumin binding

J Chem Inf Model. 2013 Apr 22;53(4):907-22. doi: 10.1021/ci3006098. Epub 2013 Apr 2.

Abstract

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. Furthermore, 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.

MeSH terms

  • Bayes Theorem
  • Binding Sites
  • Drug Discovery
  • Humans
  • Internet
  • Ligands
  • Molecular Docking Simulation*
  • Multivariate Analysis
  • Prescription Drugs / chemistry*
  • Protein Binding
  • Serum Albumin / chemistry*
  • Small Molecule Libraries / chemistry*
  • Software*

Substances

  • Ligands
  • Prescription Drugs
  • Serum Albumin
  • Small Molecule Libraries