protein-structure topic

Molecular simulation in Julia

JuliaMolSim

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.

AngelRuizMoreno

Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different domains of protein biology. (DEPRECATED)

songlab-cal

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

HannesStark

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

mattragoza

DeeplyTough: Learning Structural Comparison of Protein Binding Sites

BenevolentAI

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

lightdock

Protein order and disorder data for Keras, Tensor Flow and Edward frameworks with automated update cycle made for continuous learning applications.

PeptoneLtd

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

aqlaboratory

Standardized data set for machine learning of protein structure

aqlaboratory