41 Open Source Drug Discovery Software Projects
Free and open source drug discovery code projects including engines, APIs, generators, and tools.
Deepchem 2469 ⭐
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Molecularsets Moses 381 ⭐
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Chemgan Challenge 95 ⭐
Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
Yank 89 ⭐
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Chemml 74 ⭐
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Drug Computing 70 ⭐
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Deep Drug Coder 63 ⭐
Deep Drug Coder: A TensorFlow2.0 heteroencoder for molecular encoding and de novo generation
Deepscreen 39 ⭐
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
Reinvent Randomized 28 ⭐
Recurrent Neural Network using randomized SMILES strings to generate molecules
Moldqn Pytorch 25 ⭐
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Rcpi 18 ⭐
Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.
Drug Drug Interaction Prediction 19 ⭐
Drug-Drug Interaction Prediction Based on Knowledge Graph Embeddings and Convolutional-LSTM Network
Drac 18 ⭐
Extracting Patients' information from clinical notes and export them to an OMOP CDM database.
Aksub99 Molecular Vae 16 ⭐
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Rxdock 13 ⭐
RxDock is a fork of rDock, a fast, versatile and open-source program for docking ligands to proteins and nucleic acids. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
Deeppurpose 195 ⭐
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction
Null 14 ⭐
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).