MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning.High-throughput screening (HTS), as one of the key techniques in drug discovery, is frequently used to identify promising drug candidates in a largely automated and cost-effective way.  To address these limitations, we introduce Multifidelity PubChem BioAssay (MF-PCBA), a curated collection of 60 datasets that includes two data modalities for each dataset, corresponding to primary and confirmatory screening, an aspect that we call multifidelity.  Here we detail the steps taken to assemble MF-PCBA in terms of data acquisition from PubChem and the filtering steps required to curate the raw data.  In total, MF-PCBA contains over 16.6 million unique molecule-protein interactions.  The datasets can be easily assembled by using the source code available at https://github.com/davidbuterez/mf-pcba.
MF-PCBA
MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning.High-throughput screening (HTS), as one of the key techniques in drug discovery, is frequently used to identify promising drug candidates in a largely automated and cost-effective way. 
Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning