CHEMVAULT is a cheminformatics application for the construction, curation, and modelability assessment of target-centered molecular bioactivity datasets from PubChem. It stores target-associated bioassays, compounds, and structured activity records in SQLite together with their provenance and processing history.
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.
To associate your repository with the bioactivity-data topic, visit your repo's landing page and select "manage topics."