Official Python client for accessing ChEMBL API

Access to Biological Web Services from Python.

Write reproducible code for getting and processing ChEMBL

Web Interface for ChEMBL @ EMBL-EBI

Go REST API to replace Genbank, Uniprot, Rhea, and CHEMBL

Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)

Automatic extraction of interacting compound-target pairs from ChEMBL.

Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.

An iterative process that uses two machine learning models to generate the best inhibitors for a target protein to help reduce the time and cost of the drug discovery process

Fetch pharmacological knowledge on chemical compounds and squeeze it into semantic triples. For analysis of chemical screens and training and evaluation of algorithms.

Classification of bioactivity and effectiveness of the drug based on Lipinski molecular descriptors for ABL-kinase using Machine learning classfiers

Open Source, machine learning QSAR model with public data or your local data, The model utilises molecular descriptors as the independent variable, bioactivity as the dependent variable, random forest as a mathematical model.

Machine learning project to evaluate machine learning approaches in drug discovery.

This repository is for the project 1 of the AI course.

Working with ChEMBL Data Web Services to retrieve data.

Supervised classification algorithm to predict if potential drug candidate will inhibit a protein involved in cancer metastasis, achieving 84% accuracy.

The computer-assisted chemical synthesis data source project.

Drug Discovery model targeting the SARS coronavirus

Code to retrieve drugs against a desired target using the ChEMBL database API

A Python script predicting pIC50 values of compounds obtained from the ChEMBL database against the target protein, aromatase. The molecular descriptor used in this script is PubChem fingerprint.