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algorithm

awesome-pytorch-chinese

【干货】史上最全的PyTorch学习资源汇总

chembl

Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.

craft

A simple Minecraft clone written in C using modern OpenGL (shaders).

d3r_grandchallenge_evaluator

Python based scripts for D3R grand challenge 2 analysis

deepbindrg

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepdta

deepdta-tf

Tensorflow implementation of "DeepDTA deep drug-target binding affinity prediction"

deepdtis_dbn

Deep learning-based drug-target interaction prediction / Deep belief net (DBN) based on Theano

deltavina

DeltaVina scoring function

eat_tensorflow2_in_30_days

Tensorflow2.0 🍎🍊 is delicious, just eat it! 😋😋

flexaid

Flexible Artificial Intelligence Docking

gnina

A deep learning framework for molecular docking

gnn_dti

isomif

IsoMif Development

javafamily

【互联网一线大厂面试+学习指南】

mlsf

Code and data for reproducing the results of machine-learning vs classical scoring functions on a similarity-based benchmark

moleculardockingtutorials

Molecular docking scripts for virtual screening studies

monn

MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Proteins

nndl.github.io

《神经网络与深度学习》 邱锡鹏著 Neural Network and Deep Learning

oddt

Open Drug Discovery Toolkit

onionnet

A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openworm

Project Home repo for Central Dockerfile and Project-wide issues

p2rank

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.

pidginv3

Protein target prediction using random forests and reliability-density neighbourhood analysis

python

All Algorithms implemented in Python

qsar-tools

Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

r-appveyor

Tools for using R with AppVeyor (https://appveyor.com)