Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations-Reference-Cited by-同舟云学术

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Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations

Published:2024-09-03 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Loeffler Hannes H.¹^ORCID,Wan Shunzhou²^ORCID,Klähn Marco¹,Bhati Agastya P.²,Coveney Peter V.²³⁴^ORCID

Affiliation:

1. Molecular AI, Discovery Sciences, R&D, AstraZeneca, Mölndal 431 83, Sweden

2. Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U.K.

3. Advanced Research Computing Centre, University College London, London WC1H 0AJ, U.K.

4. Institute for Informatics, Faculty of Science, University of Amsterdam, Amsterdam 1098XH, The Netherlands

Funder

Engineering and Physical Sciences Research Council

H2020 Research Infrastructures

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00576

Reference90 articles.

1. How Much Does It Cost to Research and Develop a New Drug? A Systematic Review and Assessment

2. Estimated Research and Development Investment Needed to Bring a New Medicine to Market, 2009-2018

3. The Strategies and Politics of Successful Design, Make, Test, and Analyze (DMTA) Cycles in Lead Generation

4. Rethinking drug design in the artificial intelligence era

5. Bayesian Optimization

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