Python implementation of SMILES-based compound similarity functions for ligand-based virtual screening.
Script that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.
Here I provide small drug screening toolkit based on RandomForrestClassifier
Generative AI for de novo molecular design — scaffold-aware generation of drug-like molecules using diffusion models
Portfolio of mini-projects for upskilling in ML applied to Cheminformatics and Computational Chemistry
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