Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning
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Oct 28, 2024 - Python
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bioactivity-prediction
Here are 7 public repositories matching this topic...
The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
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Mar 26, 2025 - Python
NOCTURNAL: Exploring the dark chemical space. A streamlined computational drug discovery platform from target identification to optimized drug visualization. Featuring a unique molecular optimization algorithm "MutaGen" and an interactive chemical space visualization module "ChemNet". All reinforced behind a modular, fault-tolerant architecture.
data-science machine-learning bioinformatics parsing cheminformatics prediction bioinformatics-pipeline drug-discovery data-analysis network-analysis datavisualization tanimoto molecular-fingerprints molecular-optimization chemical-space-exploration bioactivity-prediction pharmaceutical-research
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Jul 31, 2025 - Python
QSAR Bioactivity Predictor is a Python application that allows users to create QSAR models to predict bioactivity for a specific target.
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Dec 6, 2023 - Python
Heterogeneous siamese neural network for bioactivity prediction using novel bioactivity representation
deep-learning meta-learning graph-neural-networks heterogeneous-siamese-neural-network bioactivity-prediction novel-bioactivity-representation
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Oct 30, 2024 - Jupyter Notebook
Comparative study of explainable AI (XAI) methods for antimicrobial bioactivity prediction using Random Forest, CNN, and RGCN, trained on MIC data.
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Sep 13, 2025 - Jupyter Notebook
A modern, reproducible pipeline for molecular bioactivity prediction built as a final year research project. This repository integrates cheminformatics, advanced machine learning, and interactive visualization to accelerate drug discovery.
data-science machine-learning cheminformatics xgboost drug-discovery rdkit qsar bioactivity-prediction
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Sep 11, 2025 - Python
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