Automated Adaptive Absolute Binding Free Energy Calculations-Reference-Cited by-同舟云学术

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Automated Adaptive Absolute Binding Free Energy Calculations

Published:2024-09-10 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Clark Finlay¹^ORCID,Robb Graeme R.²^ORCID,Cole Daniel J.³,Michel Julien¹^ORCID

Affiliation:

1. EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom

2. Oncology R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom

3. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom

Funder

AstraZeneca

Engineering and Physical Sciences Research Council

UK Research and Innovation

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00806

Reference134 articles.

1. Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods

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

3. Rigorous Free Energy Simulations in Virtual Screening

4. Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

5. Best Practices for Alchemical Free Energy Calculations [Article v1.0]

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