Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
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Nov 12, 2022 - Jupyter Notebook
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diffdock
Here are 8 public repositories matching this topic...
Analysis toolkit for AlphaFold3 biomolecular complex predictions (Protein-DNA, Protein-RNA, Protein-Ligand). Parses PAE error matrices, SASA, and interface binding energies.
python bioinformatics structural-biology pdb molecular-docking diffdock protein-dna alphafold3 protein-rna
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Aug 8, 2026 - Python
Lightweight AI drug virtual screening platform for biologic industry. Nearly 20 years of expertise in biopharma R&D, manufacturing, quality and regulatory affairs.
bioinformatics protein-structure drug-discovery virtual-screening molecular-docking diffdock esmfold
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Mar 22, 2026 - Python
Three Nigella sativa alkaloids (indazoles nigellidine, nigellicine; isoquinoline nigellimine) vs S. aureus FtsZ (PDB 3VOA): ADMET screening; docking with Vina, AutoDock4, GNINA, DiffDock-L (redock RMSD 0.307 Å); 4I55 tubulin counter-screen; 100 ns MD; MM-GBSA −13.28 ± 0.97 kcal/mol (SD). Computational predictions only.
cheminformatics molecular-dynamics vmd drug-discovery openbabel gromacs molecular-docking autodock4 autodock-vina gmx-mmpbsa protox staphylococcus-aureus chimerax gnina diffdock mm-gbsa cgenff swissadme charmm36 ftsz
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Sep 26, 2026
STRAND: Structure Refinement of RNA-Protein Complexes via Diffusion
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Sep 23, 2025 - Python
Blinded, scaffold-split benchmark of AI docking vs classical docking on M. tuberculosis InhA
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Sep 7, 2026 - Python
Do structural priors help a co-folding model? PLIP constraints from crystals and DiffDock poses, fed to Boltz-2 and measured against an unconstrained baseline.
computational-chemistry drug-discovery protein-ligand-interactions binding-affinity pose-prediction plip diffdock boltz2 structural-constraints
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Sep 25, 2026 - Python
Prospective virtual screening of vendor catalogues against carbonic anhydrase with Boltz-2, plus DiffDock/PLIP constraint re-ranking
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Sep 25, 2026 - Python
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