chembl 开源项目推荐（133 个）

chembl /chembl_webresource_client

官方 Python 客户端，用于访问 ChEMBL API

cokelaer /bioservices

通过Python访问生物网络服务。

cthoyt /chembl-downloader

Write reproducible code for getting and processing ChEMBL

Augmented-Nature /ChEMBL-MCP-Server

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

bebop /ark

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

chembl /compound_target_pairs_dataset

Automatic extraction of interacting compound-target pairs from ChEMBL.

quantaosun /Zinc-Million

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.

chao1224 /SGNN-EBM

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

Scigantic /scigantic-chembl

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

TanushGoel /PharmaceuticAI

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

donbr /lifesciences-research

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

dmyersturnbull /mandos

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

Vikasdubey0551 /ML-drug-effectiveness-abl-kinase

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

quantaosun /QSAR-COVID-19

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.

crisprking /madurella-target-discovery

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).

jscavetta95 /Machine-learning-approaches-to-select-candidate-molecules

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

HFooladi /THEMAP

Task Hardness Estimation for Molecular Activity Predcition (THEMAP)

AslanDevbrat /Covid-Drug-Discovery

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

rashid-bioinfo /BIOPREDICT

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)

crisprking /the-pipeline-that-said-no

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.