🔥 PyTorch implementation of GNINA scoring function for molecular docking
-
Updated
Apr 21, 2026 - Python
#
gnina
Here are 8 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
-
Updated
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
-
Updated
Jun 22, 2026 - Python
GNINA-Powered Virtual Screening
-
Updated
Sep 9, 2025 - Python
🤗 Hugging Face space for gnina-torch 🔥
-
Updated
Sep 22, 2022 - Python
Bioinformatics pipeline for TP53 tumor suppressor gene — DNA to mRNA, BLAST, AlphaFold2 structure prediction, and GNINA ligand docking.
-
Updated
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
-
Updated
May 11, 2026 - Python
Nextflow DSL2 pipeline coupling FoldX in silico mutagenesis and GNINA docking to predict the effect of DYRK1B mutations on AZ191 inhibitor binding
-
Updated
Jun 20, 2026 - Python
Add this topic to your repo
To associate your repository with the gnina topic, visit your repo's landing page and select "manage topics."