Chemical Space Exploration with Active Learning and Alchemical Free Energies

[Image: see text] Drug discovery can be thought of as a search for a needle in a haystack: searching through a large chemical space for the most active compounds. Computational techniques can narrow the search space for experimental follow up, but even they become unaffordable when evaluating large...

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Detalles Bibliográficos
Autores principales: Khalak, Yuriy, Tresadern, Gary, Hahn, David F., de Groot, Bert L., Gapsys, Vytautas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558370/
https://www.ncbi.nlm.nih.gov/pubmed/36148968
http://dx.doi.org/10.1021/acs.jctc.2c00752

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558370/
https://www.ncbi.nlm.nih.gov/pubmed/36148968
http://dx.doi.org/10.1021/acs.jctc.2c00752

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