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UPCI.NTUA (@ntua-unit-of-control-and-informatics)

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jaqpotpy

Jaqpot client for python

jaqpot-api

JAQPOT Quattro is the 4th version of a YAQP, a RESTful web service which can be used to train machine learning models and use them to obtain toxicological predictions for given chemical compounds or engineered nano materials. The project is written in Java8 and JEE7.

public-models

This repository contains the code that is relevant to the training of the Jaqpot public models. These are 22 ML/AI models, trained on the data of the Therapeutics Data Commons ADME-Tox (ADMET) Benchmark group and are suitable for small molecule drug discovery.

Diazepam-case-study

This repository contains code for the paper: "Population Pharmacokinetic Reanalysis of a Diazepam PBPK Model: A Comparison of Stan and GNU MCSim"

NanoSafety_Training_School_Venice_2022

This repository contains R code for the hands-on session of the " Where they go: environmental fate and exposure" session of the training school