The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home
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Sep 3, 2026 - Python
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adme
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Python implementation of common ADME properties.
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Mar 27, 2023 - Python
Physicochemical Property data extraction from small molecule
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Sep 12, 2023 - Python
Repository of artifacts for the BERTology manuscript
bert finetuning adme pretraining molecular-property-prediction masked-language-modeling chemical-language-models
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Oct 10, 2026 - Python
Python 3 program to predict absorption/distribution characteristics of molecules in the human body through likelyhood of gastrointenstinal absorption and ability to cross the blood-brain-barrier.
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Dec 28, 2024 - Python
APMODE is a governed semi-automated population PK model discovery engine for reproducible A.I.-enabled workflows
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Jul 11, 2026 - Python
Open-source in silico drug discovery pipeline targeting Mps1/TTK kinase — virtual screening of 45 known inhibitors + 210 novel candidates, PLIP interaction analysis, ADME filtering, QSAR (R²=0.73, 10-fold CV), and NTD allosteric target exploration. MSc Bioinformatics internship, Oxford Brookes.
python open-source machine-learning bioinformatics cheminformatics cancer drug-discovery rdkit pubchem qsar virtual-screening chembl adme molecular-docking autodock-vina meeko plip kinase-inhibitor mps1 ttk-kinase
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Jul 30, 2026 - Python
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