A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Deep Reinforcement Learning for de-novo Drug Design

PyChem-Pro: a flexible programmable, fast molecular viewer - 2D and 3D, molecular docking pose viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, QSAR model developer, and many more...

Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language

An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

Chemical representation learning paper in Digital Discovery

Out-of-the-box automated machine learning for (Q)SAR models, predicting properties from chemical structures.

The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.

PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

drugdesign.org source of truth

Calculate Sterimol Parameters from Sructure Input/Output Files

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.

A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.

Umbrella repo for the ToxMCP Suite (docs, links, quickstart).

Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software

A high-quality hand-curated logD7.4 dataset of 1,130 compounds

GenUI frontend application. It provides a GUI to the GenUI REST API web services.