Chemical Space Analysis of Gamma Secretase Inhibitors: A Cheminformatic Characterisation

Bioactivity data for gamma-secretase inhibitors and modulators retrieved from PubChem using the PUG-REST interface for chemical space analysis. Only functional assays reporting gamma-secretase inhibition or modulation were retained, including substrate cleavage, Aβ production, and enzymatic inhibition assays. FDA-approved drugs were obtained from ChEMBL, while FDA-approved breast cancer drugs (FDA BC drugs) were obtained from the National Cancer Institute (NCI) database. 21 descriptors were calculated from SMILES representations using RDKit 2023.09. After removal of duplicate, ambiguous, contradictory, and structurally unannotated records, salts, mixtures, and inconsistent tautomeric or protonation states, a combined dataset was created. These files were used in the chemical space analysis and cheminformatics study.