ZINC15 for Drug Similarity Search

This dataset is a subset of the ZINC15 database, specifically filtered and processed for molecular similarity search applications using MegaMolBART embeddings. The subset focuses on drug-like molecules with specific physicochemical and purchasability properties. Keywords: ZINC15, Molecular Similarity Search, MegaMolBART, Drug Discovery, Cheminformatics. Background: The ZINC15 database is a comprehensive collection of commercially available compounds for virtual screening. This subset was created to facilitate the development of machine learning models for drug discovery, particularly those based on molecular embeddings. Methodology: The ZINC15 database was queried using the following criteria: Molecular weight