lead-optimization

Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled, TMLR 2024

POLO: Preference-Guided Multi-Turn Reinforcement Learning for Sample-Efficient Lead Optimization (KDD 2026 Oral)

💊 MediPharma — AI-driven drug discovery. ChEMBL 2.4M compounds, OpenTargets, ADMET prediction.

Lead Optimization by Safety by Design Toolkit

Here I provide a script that allows the user to browse molport pages and collect SMILES of molecules of their interest

Open-source R&D twin for early small-molecule lead optimization with cheminformatics, Rowan predictions, validation, visualization, and Pareto ranking.

Code for AI-driven Drug Optimization Project (Ongoing)

AI agent (LangChain + RDKit + Streamlit) for iterative lead optimization — proposes structural changes, scores ADMET/QED/BBB properties, and tracks the candidate journey visually

Computational workflow for Autodock Vina binding simulations and multi-objective Bayesian optimisation for target binding and off-target selectivity

Open and reproducible AI-assisted computational drug discovery platform integrating activity prediction, molecular docking, consensus lead prioritization, molecular dynamics, and interactive visualization.

AI-native workspace for small-molecule drug design — "Cursor for Chemists". LLMs plan and explain; 22 deterministic RDKit tools compute — descriptors, alerts, MPO, matched pairs/SAR, retrosynthesis, conformers, opt-in ADMET + Vina docking. Bring-Your-Own-LLM, sandboxed container tools, FastAPI + Tauri desktop, self-hostable.