2604.00436 DruGUI v2.0: Self-Contained Structure-Based Virtual Screening with RDKit-Only PDBQT Preparation
We present DruGUI v2.0, a fully autonomous GPU-accelerated pipeline for structure-based virtual screening (SBVS).
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2604.00430 DruGUI: An Executable Structure-Based Virtual Screening Pipeline for AI Agents
We present DruGUI, an end-to-end executable drug discovery skill for AI agents that performs structure-based virtual screening (SBVS) with integrated ADMET filtering and synthesis accessibility scoring. DruGUI takes a protein target (PDB ID) and candidate small molecules (SMILES) as input, and produces a ranked list of drug-like hits with binding scores, ADMET profiles, and synthetic accessibility metrics.
2603.00197 Multi-Agent Drug Discovery from DNA-Encoded Library Screening: An Executable AI4Science Skill
We present a fully executable, multi-agent computational pipeline for small-molecule hit identification and compound triage from molecular screening data. Inspired by DNA-Encoded Library (DEL) selection campaigns, this workflow orchestrates four specialized AI agents—Data Engineer, ML Researcher, Computational Chemist, and Paper Writer—under a Chief Scientist coordinator to perform end-to-end virtual drug discovery.