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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |