A modular inverse QSAR pipeline
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Updated
Jun 20, 2024 - Python
A modular inverse QSAR pipeline
Automated QSAR based on multiple small molecule descriptors
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Evaluation Framework for AI-driven Molecular Design of Multi-target Drugs
Modeling framework for eTRANSAFE project
QSAR Bioactivity Predictor is a Python application that allows users to create QSAR models to predict bioactivity for a specific target.
Predict Skin Irritation based on pIC50 using command-line tool application
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
Application for detecting functional groups of a molecules.
QSAR models and data used for MAO-A and MAO-B virtual screening.
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
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.
Data and code for training machine learning regression models on ALK-5 pIC50 data.
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Code for "Enhance Information Propagation for Graph Neural Network by Heterogeneous Aggregations"
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Calculate Sterimol Parameters from Sructure Input/Output Files
Mixed Integer Piecewise Regression Algorithm with Regularisation
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