Molecular Toxicity Screening ML Frameworks

Tools for predicting molecular toxicity, cardiotoxicity, and ADMET properties using QSAR/ML models on chemical structures. Does NOT include general bioactivity prediction, protein properties, or sequence-based design.

There are 27 molecular toxicity screening frameworks tracked. 1 score above 50 (established tier). The highest-rated is CDDLeiden/QSPRpred at 58/100 with 87 stars and 112 monthly downloads.

Get all 27 projects as JSON

curl "https://pt-edge.onrender.com/api/v1/datasets/quality?domain=ml-frameworks&subcategory=molecular-toxicity-screening&limit=20"

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#	Framework	Score	Tier	Stars	Language
1	CDDLeiden/QSPRpred A tool for creating Quantitative Structure Property/Activity Relationship...	58	Established	87	Jupyter Notebook
2	OpenADMET/openadmet-models Machine learning workflows for the OpenADMET project	43	Emerging	45	Python
3	ml-jku/clamp Code for the paper Enhancing Activity Prediction Models in Drug Discovery...	40	Emerging	109	Python
4	ncats/ncats-adme The source code for ADME@NCATS application that hosts prediction models for...	37	Emerging	39	HTML
5	ersilia-os/zaira-chem Automated QSAR based on multiple small molecule descriptors	35	Emerging	44	Python
6	alec-glisman/OpenADMET-ExpansionRx-Blind-Challenge This repository contains code and documentation for participating in the...	34	Emerging	3	Jupyter Notebook
7	MarkusFerdinandDablander/QSAR-activity-cliff-experiments Exploring QSAR Models for Activity-Cliff Prediction	31	Emerging	23	Jupyter Notebook
8	xHaMMaDy/AD-scRNA2QSAR A comprehensive computational pipeline that bridges single-cell genomics and...	30	Emerging	12	Jupyter Notebook
9	ArthurBabkin/ADMET_2024_Hackathon Hackathon ADMET 2024 - evaluating the danger of the molecules for humans using ML.	27	Experimental	4	Jupyter Notebook
10	francescopatane96/Bioactivity-prediction-with-ML Create a bioactivity prediction model using molecular descriptors (PADEL)...	26	Experimental	6	Jupyter Notebook
11	gmum/mldd23 The repository for the course "Machine Learning in Drug Design" taught at...	26	Experimental	25	HTML
12	xtalpi-xic/pk-model Code for the paper "A Combination of Machine Learning and PBPK Modeling...	24	Experimental	3	Jupyter Notebook
13	Dazai210/AD-scRNA2QSAR Accelerate Alzheimer's Disease research with our AD-scRNA2QSAR pipeline....	24	Experimental	2	Jupyter Notebook
14	MMVSL/VenomPred2.0 VenomPred 2.0 API	23	Experimental	11	—
15	Hanagit-art/hERG_toxicity Machine learning models to predict hERG-related toxicity of molecules & SHAP	22	Experimental	1	—
16	ncats/ld50-multitask Official repository for multitask deep learning models.	22	Experimental	19	Python
17	PDelre93/hERG-QSAR This workflow includes Quantitative Structure-Activity Relationship (QSAR)...	20	Experimental	9	—
18	DivyaKarade/Deep-learning-classification-based-model-for-screening-compounds-with-hERG-inhibitory-activity Developing a Deep learning classification-based model for screening...	20	Experimental	14	Python
19	hargrove-lab/QSAR The diversity of RNA structural elements and their documented role in human...	19	Experimental	8	R
20	ashiwoku/QSAR-model This repository contains a QSAR model that predicts the ability of a...	18	Experimental	11	Jupyter Notebook
21	jhhung/PS2MS PS²MS is an AI-driven predictive system designed to identify new...	16	Experimental	4	C++
22	kaih-b/admet-llm A hybrid LLM-XGBoost pipeline for hERG toxicity prediction.	14	Experimental	—	Jupyter Notebook
23	facuccini/Machine-Learning-Predictor---Antimycobacterial-Compound-Hit- ML pipeline for antimycobacterial hit prediction — XGBoost, RDKit, SHAP	14	Experimental	—	HTML
24	ashifpathan21/Drug-Toxicity-Prediction-ML A machine learning-powered web application that predicts drug toxicity...	14	Experimental	—	TypeScript
25	volvox292/mass2smiles deep learning based prediction of structures and functional groups from ...	13	Experimental	11	Jupyter Notebook
26	santuchal/ADMET_calculations ADMET calculations from different research paper and a goal to make it...	13	Experimental	5	—
27	djoy4stem/caismd_qsar_2024 Material for the CAiSMD 2024 Hands-on Session: Exploring Antimalarial Drug...	11	Experimental	—	Jupyter Notebook