chembl

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.

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

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.

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

Query ChEMBL directly from a public S3 mirror with DuckDB. No download, no local database.

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

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

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.

A ChEMBL-driven target-discovery pipeline run on the neglected fungal pathogen Madurella mycetomatis — including the audit that caught the pipeline's own artifact (384 duplicate HDAC4 records ranked first).

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

Task Hardness Estimation for Molecular Activity Predcition (THEMAP)

BIOPREDICT: End-to-end QSAR framework for pIC50 prediction using Random Forest, PubChem fingerprints (PaDEL), and ChEMBL bioactivity data — registered intellectual property (IPO Pakistan, 2023)

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

One fixed 9-stage QSAR and conformal-prediction drug-discovery pipeline run unchanged across ENPP1, NLRP3, TYK2 and IRAK4 — its most valuable outputs are the two refusals.