Predict the binding affinity of protein-protein complexes from structural data
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Updated
Oct 14, 2024 - Python
Predict the binding affinity of protein-protein complexes from structural data
The official implementation of DiffAbXL benchmarked in the paper "Benchmarking Generative Models for Antibody Design".
Official Implementation of CompassDock
Create customized voxel representations of protein-ligand complexes using GPU.
Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and based on the method in "Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks"
Predicting the effect of mutations on protein stability and protein-protein interaction affinity.
Repository for the Taba tool
TAG-DTA: Binding Region-Guided Strategy to Predict Drug-Target Affinity Using Transformers
MolPro is a comprehensive python package for small molecule generation using protein active site or/and similar molecules using 3D information of molecules with in-silico validation of molecules by docking , pharmacophore hypothesis. Also off target prediction based on the binding site similarities.
🤗 Hugging Face space for gnina-torch 🔥
mulecule protein binding affinity prediction
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