adme

Allelic decomposition and exact genotyping of highly polymorphic and structurally variant genes

The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home

Python implementation of common ADME properties.

OSDU™ Personal Instances - Simplified

Physicochemical Property data extraction from small molecule

Repository of artifacts for the BERTology manuscript

Calculate ADME properties in python

A single-file, browser-based chemical data platform for medicinal chemistry — SAR, ADME, MPO, kinase selectivity, AI/ML

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.

Predicting tissue distribution of highly lipophilic compounds

Associated data files, and the manuscript are accessible at https://doi.org/10.23645/epacomptox.25463926

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.

APMODE is a governed semi-automated population PK model discovery engine for reproducible A.I.-enabled workflows

Code and reproducibility artifacts for the paper "Case-Guided Sequential Assay Planning in Drug Discovery": the IBMDP planner (similarity-weighted ensemble MCTS), VI-Theo/VI-Sim baselines, the synthetic policy-recovery benchmark behind Table 1, and a distribution-matched synthetic surrogate of the CNS cohort. No proprietary data.