Application of site-identification by ligand competitive saturation in computer-aided drug design-Reference-Cited by-同舟云学术

Application of site-identification by ligand competitive saturation in computer-aided drug design

Published:2022 Issue:3 Volume:46 Page:919-932
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Goel Himanshu¹^ORCID,Hazel Anthony¹^ORCID,Yu Wenbo¹^ORCID,Jo Sunhwan²^ORCID,MacKerell Alexander D.¹²^ORCID

Affiliation:

1. Computer Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, 20, Penn St. Baltimore, Maryland 21201, USA

2. SilcsBio LLC, 1100 Wicomico St. Suite 323, Baltimore, MD, 21230, USA

Abstract

The present article summarizes the various tools developed in the context of the SILCS methodology and their utility in computer-aided drug design (CADD) applications.

Funder

National Institutes of Health

Samuel Waxman Cancer Research Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2022/NJ/D1NJ04028F

Reference128 articles.

1. Efficient estimation of free energy differences from Monte Carlo data

2. Statistically optimal analysis of samples from multiple equilibrium states