ligand-based-drug-design

Python implementation of SMILES-based compound similarity functions for ligand-based virtual screening.

Portfolio of mini-projects for upskilling in ML applied to Cheminformatics and Computational Chemistry

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

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.

ChemApp is a Streamlit-based platform for virtual screening and early-stage drug discovery, integrating machine learning, molecular generation, fingerprinting, drug-likeness assessment, molecular docking, and interactive visualization in a unified workflow.

Code, curated data, and frozen outputs for 'Where and when a molecular property model can be trusted': random-forest disagreement ranks activity-model error in distribution, degrades unevenly under temporal shift, and should not be used as a conservative acquisition rule. Every reported number is machine-verified.