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README.md
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Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
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Drug discovery efforts typically involve several years of research and development along with substantial financial investment to comb through tens of thousands,
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if not millions, of potential new drug molecules. Along the path to being approved as a new drug, most potential new drugs are discarded for any number of reasons,
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such as possible toxicity, poor bioavailability, lack of efficacy, etc. The goal of this project is to create a drug molecule classifier that quickly identifies
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potential drug molecules as either “drug-like” or not “drug-like” to increase the speed and efficiency of drug discovery and development. Molecules that receive
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the label “drug-like” can receive further resources and investigation while not wasting time and resources on molecules deemed not “drug-like”.
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Barbara Zdrazil, Eloy Felix, Fiona Hunter, Emma J Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, Harris Ioannidis, David Mendez Lopez, Juan F Mosquera,
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Maria Paula Magarinos, Nicolas Bosc, Ricardo Arcila, Tevfik Kizilören, Anna Gaulton, A Patrícia Bento, Melissa F Adasme, Peter Monecke, Gregory A Landrum, Andrew R Leach,
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The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods, Nucleic Acids Research, Volume 52, Issue D1, 5 January 2024, Pages D1180–D1192, https://doi.org/10.1093/nar/gkad1004
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RDKit was invaluable to this project as well.
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Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
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