Comparative assessment of QM-based and MM-based models for prediction of protein–ligand binding affinity trends-Reference-Cited by-同舟云学术

Comparative assessment of QM-based and MM-based models for prediction of protein–ligand binding affinity trends

Published:2022 Issue:23 Volume:24 Page:14525-14537
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Maier Sarah¹^ORCID,Thapa Bishnu¹²^ORCID,Erickson Jon²,Raghavachari Krishnan¹^ORCID

Affiliation:

1. Department of Chemistry, Indiana University, Bloomington, IN 47405, USA

2. Lilly Research Laboratories, Eli Lilly & Co., Indianapolis, Indiana 47285, USA

Abstract

In this study, we show the competitiveness of our QM-based Molecules-in-Molecules (MIM) fragmentation method for characterizing binding energy trends for seven different datasets of protein–ligand complexes.

Funder

Eli Lilly and Company

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00464J

Reference81 articles.

1. Practical Aspects of Free-Energy Calculations: A Review

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