🔥 PyTorch implementation of GNINA scoring function for molecular docking
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Apr 21, 2026 - Python
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gnina
Here are 9 public repositories matching this topic...
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
ml pytorch computational-chemistry drug-discovery docking rdkit drug-design geometric-deep-learning molecular-docking protein-ligand gnina alphafold3 flowmatching posebusters
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May 14, 2026 - Python
Stage-based evaluation pipeline for generative molecular design: filters, retrosynthesis checks, docking, pose validation, reports, CLI/TUI.
python cli cheminformatics tui drug-discovery docking rdkit drug-design smina retrosynthesis molecular-generation gnina generative-ai generative-chemistry boltz2
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May 8, 2026 - Python
🤗 Hugging Face space for gnina-torch 🔥
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Sep 22, 2022 - Python
Multi-signal computational pipeline for TBXT G177D (Brachyury), chordoma's master regulator. TBXT Hackathon 2026.
openmm computational-chemistry drug-discovery rdkit qsar virtual-screening mmgbsa rowan autodock-vina gnina chordoma boltz-2 onepot tbxt-hackathon-2026 tbxt hit-identification muni-bio pillar-vc
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May 11, 2026 - Python
Machine-learning framework for binding pose identification on human serum albumin using docking and MD-derived features
machine-learning cheminformatics molecular-dynamics openmm computational-chemistry lightgbm pharmacokinetics molecular-docking shap gnina drug-binding human-serum-albumin binding-pose-identification
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Mar 11, 2026 - Jupyter Notebook
Open-source CLI-shaped web platform for protein-ligand docking on serverless GPUs (CASP-aware)
protein-ligand-docking computational-biology casp sveltekit molstar boltz gnina agpl-3 runpod protenix
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May 13, 2026 - TypeScript
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