I enjoy making things. Here are a selection of projects that I have worked on over the years.
A deterministic compound triage service for molecular libraries. Ranks, deduplicates, and flags structural liabilities from SMILES inputs using transparent, citable RDKit descriptors and published structural alert catalogs.
A curated catalogue of 3,973 tools for medicinal and computational chemistry, paired with 27 actionable protocols guiding step-by-step drug discovery workflows, target validation against UniProt, and real-time PDB structure prioritization.
An open-access registry, selection wizard, and interactive benchmark dashboard for chemical and biological vector representations. Indexes foundation models across five modalities: small molecules, proteins, complexes, chemical reactions, and nucleic acids, with a programmatic JSON API.
An interactive, visual, first-principles web guide to computer-aided drug design. Covers 18 modules across ligand-receptor binding, molecular docking, pharmacophore modeling, QSAR, molecular dynamics, generative design, and ADMET prediction, each with hands-on browser playgrounds.
A flexible Python framework for building, validating, and applying gradient boosting-based QSAR models, with built-in support for molecular fingerprints, hyperparameter optimization, and model interpretation.
A Jupyter Notebook pipeline for building QSAR classification models for bioactivity prediction, supporting descriptor calculation, feature selection, model training, and applicability domain assessment.
A machine learning ensemble model for predicting drug blood-brain barrier permeability, deployed as an interactive Streamlit web application for rapid compound screening.
A curated resource list of computational methods for drug discovery, covering molecular modeling tools, machine learning frameworks, databases, and open-source pipelines organized by application area.
A curated database of secondary metabolites isolated from Artemisia L. species, providing chemical structures, molecular properties, and screening-ready compound libraries for virtual screening campaigns against therapeutic targets.
A manually curated database of naturally occurring coumarins, compiling chemical structures, physicochemical descriptors, and source organism data to support computational screening and structure-activity studies.
