Ligand design by targeting a binding site water-Reference-Cited by-同舟云学术

Ligand design by targeting a binding site water

Published:2021 Issue:3 Volume:12 Page:960-968
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Matricon Pierre¹²³⁴⁵^ORCID,Suresh R. Rama⁶⁷⁸⁹¹⁰^ORCID,Gao Zhan-Guo⁶⁷⁸⁹¹⁰,Panel Nicolas¹²³⁴⁵,Jacobson Kenneth A.⁶⁷⁸⁹¹⁰^ORCID,Carlsson Jens¹²³⁴⁵

Affiliation:

1. Department of Cell and Molecular Biology

2. Science for Life Laboratory

3. Uppsala University

4. SE-75124 Uppsala

5. Sweden

6. Molecular Recognition Section

7. Laboratory of Bioorganic Chemistry

8. National Institute of Diabetes and Digestive and Kidney Diseases

9. National Institutes of Health

10. Bethesda

Abstract

Solvent reorganization is a major driving force of protein–ligand association, but the contribution of binding site waters to ligand affinity is poorly understood.

Funder

H2020 European Research Council

Vetenskapsrådet

National Institute of Diabetes and Digestive and Kidney Diseases

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC04938G

Reference50 articles.

1. COMPOUNDS DESIGNED TO FIT A SITE OF KNOWN STRUCTURE IN HUMAN HAEMOGLOBIN

2. Docking and scoring in virtual screening for drug discovery: methods and applications

3. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

4. A Critical Assessment of Docking Programs and Scoring Functions

5. Predicting Binding Free Energies: Frontiers and Benchmarks

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