Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2-Reference-Cited by-同舟云学术

Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2

Published:2024-06-25 Issue:13 Volume:64 Page:5344-5355
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Eguida Merveille¹^ORCID,Bret Guillaume¹^ORCID,Sindt François¹,Li Fengling²,Chau Irene²,Ackloo Suzanne²^ORCID,Arrowsmith Cheryl²³,Bolotokova Albina²,Ghiabi Pegah²,Gibson Elisa²^ORCID,Halabelian Levon²³^ORCID,Houliston Scott³,Harding Rachel J.²⁴^ORCID,Hutchinson Ashley²,Loppnau Peter²,Perveen Sumera²,Seitova Almagul²,Zeng Hong²,Schapira Matthieu²⁴^ORCID,Rognan Didier¹^ORCID

Affiliation:

1. Laboratoire d’innovation thérapeutique, UMR7200 CNRS-Université de Strasbourg, F-67400 Illkirch, Strasbourg, France

2. Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada

3. Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 1L7, Canada

4. Department of Pharmacology & Toxicology, University of Toronto, Toronto, ON M5G 1L7, Canada

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00601

Reference58 articles.

1. A practical guide to large-scale docking

2. Estimating the Similarity between Protein Pockets

3. Databases of ligand-binding pockets and protein-ligand interactions

4. Ligandability and druggability assessment via machine learning

5. Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design

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