haddocking/prodigy

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

Language: Python - Size: 5.41 MB - Last synced at: 14 days ago - Pushed at: 6 months ago - Stars: 122 - Forks: 28

tariqshaban/wae-dti

A weighted average ensemble method implementation to predict drug–target interactions

Language: Python - Size: 1.51 GB - Last synced at: 30 days ago - Pushed at: 30 days ago - Stars: 0 - Forks: 0

d-f/binding-affinity

Protein-Ligand binding affinity prediction with Protein LLMs and Graph Attention Networks.

Language: Python - Size: 24.4 KB - Last synced at: 28 days ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

BioinfoMachineLearning/MULTICOM_ligand

Comprehensive ensembling of protein-ligand structure and affinity prediction methods (CASP16)

Language: Jupyter Notebook - Size: 94.2 MB - Last synced at: 3 days ago - Pushed at: about 1 month ago - Stars: 7 - Forks: 0

Bindwell/APPT

Affinity Protein-Protein Transformers—State of the art protein-protein binding affinity in seconds!

Language: Python - Size: 2.19 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 73 - Forks: 3

chao1224/NeuralMD

NeuralMD for protein-ligand binding simulation

Language: Python - Size: 1.15 MB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 11 - Forks: 1

BIMSBbioinfo/CompassDock

Official Implementation of CompassDock

Language: Python - Size: 98.2 MB - Last synced at: about 1 month ago - Pushed at: 7 months ago - Stars: 18 - Forks: 3

luka-kovacevic/moracle

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

Language: Python - Size: 18.6 MB - Last synced at: 22 days ago - Pushed at: 6 months ago - Stars: 3 - Forks: 0

menicgiulia/CPIExtract

Language: Jupyter Notebook - Size: 27.3 MB - Last synced at: 21 days ago - Pushed at: 7 months ago - Stars: 9 - Forks: 1

gmmsb-lncc/docktgrid

Generate customized voxel representations of protein-ligand complexes using GPU.

Language: Python - Size: 1.32 MB - Last synced at: 5 days ago - Pushed at: 12 months ago - Stars: 9 - Forks: 2

AstraZeneca/DiffAbXL

The official implementation of DiffAbXL benchmarked in the paper "Benchmarking Generative Models for Antibody Design".

Language: Python - Size: 362 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 21 - Forks: 2

kthrn22/Predict-Binding-Affinity-using-GNN

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"

Language: Python - Size: 49.8 KB - Last synced at: 6 months ago - Pushed at: over 2 years ago - Stars: 9 - Forks: 0

mtod92/equpy

Package to solve multiple chemical equilibria problems.

Language: Jupyter Notebook - Size: 1.49 MB - Last synced at: 7 months ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0

huankoh/PSICHIC

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

Language: Jupyter Notebook - Size: 52.9 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 28 - Forks: 1

elaspic/elaspic

Predicting the effect of mutations on protein stability and protein-protein interaction affinity.

Language: Python - Size: 126 MB - Last synced at: 9 days ago - Pushed at: about 4 years ago - Stars: 9 - Forks: 7

college-of-pharmacy-gachon-university/SMPLIP-Score

Prediction of Absolute Ligand-Protein Binding Affinity

Language: Jupyter Notebook - Size: 12.8 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 3 - Forks: 2

azevedolab/taba Fork of tababio/taba

Repository for the Taba tool

Language: Python - Size: 119 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 7 - Forks: 2

larngroup/TAG-DTA

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

Language: Python - Size: 466 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

mahmodDAHOL/DTA

mulecule protein binding affinity prediction

Language: Python - Size: 1.35 MB - Last synced at: 12 months ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

mit-ll/AlphaSeq_Antibody_Dataset

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

Size: 19.6 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 7 - Forks: 1

elaspic/elaspic2

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

Language: Jupyter Notebook - Size: 46.8 MB - Last synced at: about 2 years ago - Pushed at: about 4 years ago - Stars: 11 - Forks: 5

ytabatabaee/DL4H

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

Language: Jupyter Notebook - Size: 200 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0

RMeli/gninatorch-hf

🤗 Hugging Face space for gnina-torch 🔥

Language: Python - Size: 97.7 KB - Last synced at: 29 days ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0

ryanquinnnelson/CMU-02718-Universal-Vaccine

Group project for Fall 2020 Computational Medicine course.

Size: 17.4 MB - Last synced at: about 2 years ago - Pushed at: about 4 years ago - Stars: 0 - Forks: 0