🔥 PyTorch implementation of GNINA scoring function for molecular docking
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Apr 21, 2026 - Python
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gnina
Here are 14 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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Jun 22, 2026 - Python
GNINA-Powered Virtual Screening
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Sep 9, 2025 - Python
🤗 Hugging Face space for gnina-torch 🔥
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Sep 22, 2022 - Python
Nextflow pipeline for virtual screening of natural compounds against the VEGFR-2 kinase domain (LOTUS, Lipinski/ADMET filtering, GNINA docking)
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Sep 2, 2026 - Nextflow
Bioinformatics pipeline for TP53 tumor suppressor gene — DNA to mRNA, BLAST, AlphaFold2 structure prediction, and GNINA ligand docking.
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Jun 2, 2026 - 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
An automated molecular docking and drug-likeness analysis pipeline using GNINA, RDKit, Biopython, and PubChemPy.
python bioinformatics computational-biology drug-discovery rdkit biotechnology bioinformatics-tool molecular-docking rdkit-jupyter-docker gnina biotech-application biotech-pharma drug-discovery-tools
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Aug 5, 2026 - Jupyter Notebook
Nextflow DSL2 pipeline coupling FoldX in silico mutagenesis and GNINA docking to predict the effect of DYRK1B mutations on AZ191 inhibitor binding
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Jun 20, 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 21, 2026 - TypeScript
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