Datasets:
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README.md
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tags:
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- drug discovery
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- bioassay
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dataset_summary: A comprehensive disease and target-based dataset with 1.4 million
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molecules and 600 assays
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learning for better drug discovery.
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citation: "@article{KeshavarziArshadi2022,\n title = {MolData, a molecular benchmark\
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\ for disease and target based machine learning},\n volume = {14},\n ISSN = {1758-2946},\n\
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\ url = {http://dx.doi.org/10.1186/s13321-022-00590-y},\n DOI = {10.1186/s13321-022-00590-y},\n\
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tags:
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- drug discovery
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- bioassay
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dataset_summary: A comprehensive disease and target-based dataset with roughly 170 million drug screening results from 1.4 million
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unique molecules and 600 assays which are collected from PubChem to accelerate molecular machine learning for better drug discovery.
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citation: "@article{KeshavarziArshadi2022,\n title = {MolData, a molecular benchmark\
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\ for disease and target based machine learning},\n volume = {14},\n ISSN = {1758-2946},\n\
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\ url = {http://dx.doi.org/10.1186/s13321-022-00590-y},\n DOI = {10.1186/s13321-022-00590-y},\n\
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