Target–ligand binding affinity from single point enthalpy calculation and elemental composition-Reference-Cited by-同舟云学术

Target–ligand binding affinity from single point enthalpy calculation and elemental composition

Published:2023 Issue:46 Volume:25 Page:31714-31725
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Szél Viktor¹,Zsidó Balázs Zoltán¹,Jeszenői Norbert¹,Hetényi Csaba¹^ORCID

Affiliation:

1. Pharmacoinformatics Unit, Department of Pharmacology and Pharmacotherapy, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary

Abstract

Binding affinity of target–ligand complexes from single-point PM7 calculations with explicit hydration and a ligand-based descriptor of elemental composition.

Funder

European Social Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP04483A

Reference82 articles.

1. Key Topics in Molecular Docking for Drug Design

2. Computational chemistry in drug lead discovery and design

3. A Review on Applications of Computational Methods in Drug Screening and Design

4. Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods

5. Binding affinity in drug design: experimental and computational techniques

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