Using Protein-ligand Docking to Assess the Chemical Tractability of Inhibiting a Protein Target

Overview

Journal J Mol Model

Publisher Springer

Specialty Molecular Biology

Date 2010 Mar 12

PMID 20221654

Citations 1

Authors

Richard A Ward

Affiliations

Soon will be listed here.

Abstract

Assessing the difficulty of inhibiting a specific protein by a small molecule can be highly valuable in risk-assessment and prioritization of a new target. In particular, when the disease linkage for a number of targets is broadly similar, being able to identify the most tractable can have a significant impact on informing target selection. With an increasing focus against new and novel protein classes, being able to assess the most likely targets to yield lead-like chemical start points can guide the selection and the lead-generation strategy implemented. This study exploits protein-ligand docking studies on published protein x-ray crystal structures to provide guidance on the feasibility of identifying small molecule inhibitors against a range of targets.

Citing Articles

Prioritizing multiple therapeutic targets in parallel using automated DNA-encoded library screening.

Machutta C, Kollmann C, Lind K, Bai X, Chan P, Huang J Nat Commun. 2017; 8:16081.

PMID: 28714473 PMC: 5520047. DOI: 10.1038/ncomms16081.

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