Compounds with Activity against the Dopamine D2 Receptor
Published: 16 August 2022| Version 2 | DOI: 10.17632/bs6myg75tr.2
Contributors:
, Andrea Mastropietro, , , Description
The compound data sets originating from ChEMBL and its partitions were in the study "EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks". They contain compounds with activity against the dopamine D2 receptor and randomly selected active compounds, respectively, curated as described in the paper. The .csv file contains both active (label 0) and randomly selected compounds (label 1), together with partitions into training, validation, and test sets used in the study.
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Chemoinformatics