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

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

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

Automated QSAR based on multiple small molecule descriptors

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

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

Calculate Sterimol Parameters from Sructure Input/Output Files

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

Modeling framework for eTRANSAFE project

Application for detecting functional groups of a molecules.

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks.

Code for "Enhance Information Propagation for Graph Neural Network by Heterogeneous Aggregations"

Secure multiparty computation for privacy-preserving drug discovery

Allows to visualize and analyze if the molecules of the test set and of an external set are contained in the convex hull defined by the molecules of the training set.

A modular inverse QSAR pipeline

QSAR models and data used for MAO-A and MAO-B virtual screening.

Mixed Integer Piecewise Regression Algorithm with Regularisation

AI-augmented R-group exploration in medicinal chemistry

Data and code for training machine learning regression models on ALK-5 pIC50 data.

QSAR Bioactivity Predictor is a Python application that allows users to create QSAR models to predict bioactivity for a specific target.