Name
Title | ||
|---|---|---|
Automated Ligand- and Structure-Based Protocol for in Silico Prediction of Human Serum Albumin Binding. |
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. |
Year | DOI | Venue |
|---|---|---|
2013 | 10.1021/ci3006098 | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
Field | DocType | Volume |
Plasma protein binding,Drug discovery,Binding site,Ligand (biochemistry),Docking (dog),Chemistry,Molecular Docking Simulation,Bioinformatics,Human serum albumin,In silico | Journal | 53 |
Issue | ISSN | Citations |
4 | 1549-9596 | 0 |
PageRank | References | Authors |
0.34 | 3 | 3 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Michelle Lynn Hall | 1 | 1 | 0.69 |
| William L. Jorgensen | 2 | 173 | 161.34 |
| Lewis Whitehead | 3 | 7 | 1.57 |