Uni-Dock: a GPU-accelerated molecular docking program
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Updated
Jul 20, 2026 - C++
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virtualscreening
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Integrating Machine Learning-Based Pose Sampling with Established Scoring Functions for Virtual Screening
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Updated
Jun 23, 2025 - Jupyter Notebook
A toolkit for molecular generation, QSAR prediction (GNN-based), and physicochemical property–based filtering
exploratory-data-analysis regression gpu-acceleration openbabel qsar chembl molecular-modeling cadd molecular-docking autodock-vina gnn medicinal-chemistry genai virtualscreening boltz-2 endocannabinoid-system cb2-receptor
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Updated
Sep 6, 2026 - Jupyter Notebook
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