Predict the binding affinity of protein-protein complexes from structural data

PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data

The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs", formerly titled "Benchmarking Generative Models for Antibody Design".

Dataset with quantitative binding scores of scFv-format antibodies against SARS-CoV-2 target peptide

Predicting the effect of mutations on protein stability and protein binding affinity using pretrained neural networks and a ranking objective function.

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

Prediction of Absolute Ligand-Protein Binding Affinity

Predicts the dissociation coefficients between drug-protein (target) pairs using molecular fingerprints and physicochemical protein properties.

TAG-DTA: Binding Region-Guided Strategy to Predict Drug-Target Affinity Using Transformers

Molecule oracle for predicting clinical viability from binding affinity and historical clinical trial data.

Final Project of Deep Learning for Healthcare Spring 2022 - Reproducing DeepDTA

Code for Binding Affinity Prediction with Graph Neural Networks

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 🔥

Package to solve multiple chemical equilibria problems.