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Search results for protein structure drug discovery

drug-discovery x

protein-structure x

10 search results found

Graphein ⭐ 932

Protein Graph Library

Biopandas ⭐ 673

Working with molecular structures in pandas DataFrames

Equibind ⭐ 321

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

Jupyter_dock ⭐ 215

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

Deep generative models of 3D grids for structure-based drug discovery

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

Deeplytough ⭐ 115

DeeplyTough: Learning Structural Comparison of Protein Binding Sites

Cbh21 Protein Solubility Challenge ⭐ 13

Template with code & dataset for the "Structural basis for solubility in protein expression systems" challenge at the Copenhagen Bioinformatics Hackathon 2021.

A simplified drug discovery pipeline -- generating SMILE molecular with AlphaSMILES, predicting protein structure with AlphaFold, and checking the druggability with fpocket/Amber.

Ml Ensemble Docking ⭐ 8

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

1-10 of 10 search results

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