Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations-Reference-Cited by-同舟云学术

Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations

Published:2024-02-08 Issue:5 Volume:20 Page:1862-1877
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ries Benjamin¹²^ORCID,Alibay Irfan²^ORCID,Swenson David W. H.²,Baumann Hannah M.²,Henry Michael M.²³,Eastwood James R. B.²,Gowers Richard J.²

Affiliation:

1. Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co KG, Birkendorfer Str 65, 88397 Biberach an der Riss, Germany

2. Open Free Energy, Open Molecular Software Foundation, Davis, 95616 California, United States

3. Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, 1275 New York, United States

Funder

Boehringer Ingelheim

Open Free Energy Fund

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01206

Reference109 articles.

1. Rigorous Free Energy Calculations in Structure-Based Drug Design

2. The Playbooks of Medicinal Chemistry Design Moves

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

4. Rigorous Free Energy Simulations in Virtual Screening

5. Novel Directions in Free Energy Methods and Applications

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