Run the AMBIT services on Docker

Mutagen Explainer is a code to generate structural alerts of mutagenicity of chemcial compounds using Local Interpretable Model-Agnostic Explanations (LIME) of machine learning models from Bursi and Hansen Ames mutagenicity datasets.

Preclinical and Clinical Concept Ontology (PaCCO)

This repo contains code and presentations used for ad-hoc analyses regarding liver cell toxicology and development. It also contains analyses on human and mice immune cells.

Workflows for prediction of inhalation toxicokinetics from chemical structure including the individual steps in the training and optimization of QSPR models, model selection and prediction of partition coefficients, applicability domain and toxicokinetics profile.

Proyecto de Web Design para promoción de cursos de farmacia

Endocrine Disruption Explainer is a code to generate structural alerts of endocrine disruption of chemcial compounds using Local Interpretable Model-Agnostic Explanations (LIME) of machine learning models from TOX-21, EDC, and EDKB-FDA datasets.

A collection of projects from my experience as a Biostatistics/Bioinformatics fellow at NIOSH in Cincinnati, Ohio.

examples of data analyses for toxicology

Gestion documentaire en toxicologie

This GitHub is an implementation of the paper 'A Model-based Approach to Designing Developmental Toxicology Experiments using Sea Urchin Embryos' and the associated R Shiny app.

This is a folder for my M.S. Thesis related information.

BBBP Explainer is a code to generate structural alerts of blood-brain barrier penetrating and non-penetrating drugs using Local Interpretable Model-Agnostic Explanations (LIME) of machine learning models from BBBP dataset.

qAOP Models for Toxicity Prediction

GitHub read-only mirror of Toxtree

SARAlerts is a code to generate structural alerts (toxic alerts) using Local Interpretable Model-Agnostic Explanations (LIME) of machine learning models from Tox21, Clintox, and Sider datasets.

Improve molecular networking usage in toxicology.

JavaScript-based UI for AMBIT

[Frontend] A knowledge graph system with graph neural network for drug discovery, disease mechanism and biomarker screening.

KNIME cohesive workflows