Fully working version
-
Updated
Nov 20, 2019 - Python
Fully working version
Secure multiparty computation for privacy-preserving drug discovery
Mixed Integer Piecewise Regression Algorithm with Regularisation
Calculate Sterimol Parameters from Sructure Input/Output Files
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Code for "Enhance Information Propagation for Graph Neural Network by Heterogeneous Aggregations"
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Data and code for training machine learning regression models on ALK-5 pIC50 data.
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.
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
QSAR models and data used for MAO-A and MAO-B virtual screening.
Application for detecting functional groups of a molecules.
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Predict Skin Irritation based on pIC50 using command-line tool application
QSAR Bioactivity Predictor is a Python application that allows users to create QSAR models to predict bioactivity for a specific target.
Modeling framework for eTRANSAFE project
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
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