CHEMVAULT is a cheminformatics application for building target-centered molecular bioactivity datasets from PubChem. Retrieved records, the curation rules applied to them, and the reason for each exclusion are kept in a local SQLite database from which datasets are derived.
Notebook for exploring and analyzing bioactivity data from the ChEMBL database
Auditable ChEMBL-derived benchmark for coumarin bioactivity with organism-aware target-family mapping, QSAR-readiness assessment, activity-landscape analysis, and reproducible release materials.
Curated cheminformatics analysis of mutant-selective and covalent EGFR inhibitors using ChEMBL bioactivity data, RDKit descriptors, mutation-context labelling, warhead annotation and scaffold analysis.
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