A high-quality hand-curated logD7.4 dataset of 1,130 compounds
-
Updated
Nov 23, 2017
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
Prediction of partition coefficient
Tools for converting Biobyte QSAR database to SQL
Fully working version
Secure multiparty computation for privacy-preserving drug discovery
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
Mixed Integer Piecewise Regression Algorithm with Regularisation
Calculate Sterimol Parameters from Sructure Input/Output Files
LigEGFR: Spatial graph embedding and molecular descriptors assisted bioactivity prediction of ligand molecules for epidermal growth factor receptor on a cell line-based dataset
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"
A machine learning app to assess the aggregation potential of Small Colloidally-Aggregating Molecules (SCAMS).
This repository contains supplementary materials for the Alternative to Laboratory Animals publication about data reproducibility in animal testing and the impact of data curation on machine learning models.
R implementation of QSAR (Quantitative Structure-Activity Realtionship) trees to predict the bioconcentration of chemical compounds.
Training data for "Prediction of clinically relevant drug-induced liver injury from structure using machine learning" (Hammann et al., J Appl Toxicol . 2019 Mar;39(3):412-419)
Source code for the paper Cardoso-Silva, J., Papageorgiou, L. G. & Tsoka, S. (2019) Network-based piecewise linear regression for QSAR modelling. http://link.springer.com/10.1007/s10822-019-00228-6
A computational tool for the prediction and identification of metabolites.
This repo holds all the codes on all the machine learning models and the fuzzy logic model that has been created to solve this problem regarding the QSAR dataset.
This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, Beta-Secratese 1
Add a description, image, and links to the qsar topic page so that developers can more easily learn about it.
To associate your repository with the qsar topic, visit your repo's landing page and select "manage topics."