Official Python client for accessing ChEMBL API

Access to Biological Web Services from Python.

Write reproducible code for getting and processing ChEMBL

A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.

Web Interface for ChEMBL @ EMBL-EBI

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

Automatic extraction of interacting compound-target pairs from ChEMBL.

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

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.

iterative process using two ML models to generate the best inhibitors for a target protein

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.

AI Agent wrappers for Life Sciences APIs (Open Targets, ChEMBL, UniProt). Accelerating drug discovery with Model Context Protocol (MCP) and FastMCP.

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

Task Hardness Estimation for Molecular Activity Predcition (THEMAP)

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

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

Drug Discovery model targeting the SARS coronavirus

Module of the DrugDesign project responsible for loading and pre-processing data from ChEMBL and PubChem, necessary for further modeling and analysis in drug development

Working with ChEMBL Data Web Services to retrieve data.

A Drug Discovery method using CHEMBL database, Lipinski Parameters, molecular fingerprint (padel) for SARS coronavirus 3C-like proteinase.

ChEMBL data processing for research against Leukemia, using Thrombopoietin receptor as a therapeutic target

A Python package to process & model ChEMBL data.

This ebook has information about life science databases, their SPARQL endpoints, what information they hold, what data models they use, and how to query those.

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.

BioETL is a data processing framework for acquiring, normalizing, and validating bioactivity-related datasets from multiple external sources.

Scientific data enrichment tool for Open WebUI - Chemistry and materials science integration with PubChem, ChEMBL, Materials Project, and RDKit

Script that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.