FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
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Dec 27, 2023 - Python
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protein-ligand
Here are 19 public repositories matching this topic...
Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
variational-autoencoder geometric-deep-learning multimodal-deep-learning graph-neural-networks protein-ligand generative-ai
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May 17, 2024 - Python
Code for "T Cell Receptor Specificity Prediction with Bimodal Attention Networks" (https://doi.org/10.1093/bioinformatics/btab294, ISMB 2021)
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Jul 12, 2025 - Jupyter Notebook
drugdesign.org source of truth
bioinformatics cheminformatics molecular-dynamics drug-discovery drugs drug-design qsar molecular-modeling molecular-similarity molecular-docking library-design protein-ligand database-searching structure-activity-relationships
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Feb 18, 2024
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
A Python tool for automated identification and topological analysis (QTAIM) of Critical Points at the interface between molecular fragments.
python dft vmd computational-chemistry critical-points qtaim non-covalent-interactions multiwfn topological-analysis protein-ligand molecular-interactions bond-critical-points
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Mar 25, 2026 - Python
Identifies relevant ligands in the PDB
python bioinformatics cheminformatics structural-biology pdb drug-discovery mmcif ligands protein-ligand
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Jun 5, 2026 - Python
Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.
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Jun 3, 2026 - Jupyter Notebook
High-throughput docking pose validation: symmetry-corrected RMSD and lightweight PoseBusters-style distance/clash filters.
cheminformatics pytorch drug-discovery rdkit rmsd molecular-docking protein-ligand posebusters pose-validation symmetry-correction
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Feb 19, 2026 - Python
Public repository of the PDBe ligand environment component
visualization bioinformatics typescript structural-biology pdb drug-discovery protein-ligand molecular-interactions ligand-interactions
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Jun 11, 2026 - TypeScript
Template-based protein-ligand pose prediction with web interface.
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Mar 17, 2026 - Python
Two R shiny apps developed for analyzing differential scanning fluorimetry (DSF) data. One for binding, and one for stability
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Jun 1, 2026 - R
R shiny app to analyse microscale thermophoresis (MST) data
data-analysis protein-ligand-interactions protein-ligand-binding-affinity protein-ligand microscale-thermophoresis
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Feb 3, 2026 - R
Performs large-scale ligand identification, curation and extraction from structures in the Protein Data Bank.
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Jun 12, 2025 - Python
Computational workflows supporting Sobral et al., JCIM (2026). Includes AutoDock Vina docking setup, GROMACS 2024.4 MD parameter files, and Python analysis scripts for PSMA dual-target radioconjugates.
molecular-dynamics docking gromacs autodock-vina psma radiopharmaceuticals protein-ligand structure-based-drug-design
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Mar 10, 2026 - Python
Fine-tuning OpenFold3 (4.0.0) for PDE10A protein–ligand pose prediction via distribution-aware PDB-scale data augmentation: +0.20 PL LDDT, −2.3 Å ligand RMSD on held-out.
bioinformatics cheminformatics structural-biology pdb protein-structure drug-discovery umap domain-adaptation fine-tuning pose-prediction protein-ligand esm2 openfold3 co-folding pde10a morgan-fingerprint butina-clustering
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Jun 4, 2026 - Python
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Mar 1, 2022 - Jupyter Notebook
Iambic Therapeutics — AI-driven drug discovery (oncology focus)
drug-discovery enchant structure-prediction oncology biotech san-diego her2 therapeutics small-molecules protein-ligand ai-drug-discovery multimodal-transformers kif18a cdk2-cdk4 neuralplexer
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May 25, 2026
NCI-Profiler CLI — Non-covalent interaction analysis for protein-ligand complexes
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May 26, 2026 - Python
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