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Heracles: In Silico Predictive Tools for Opioid Crisis Intervention


EMSL Project ID
60930

Abstract

This project aims to develop software tools to identify and prioritize known and potentially emerging pharmaceutical-based agents and new psychoactive substances (NPS, e.g., variants of illicit drugs). Chemicals are prioritized by predicting and validating synthesizability, activity, and metabolic/environmental breakdown products to generate libraries of known and potentially existing (but unknown) NPS that can be identified by analysis of metabolites and breakdown products in samples such as urine or wastewater.

Project Details

Start Date
2023-05-19
End Date
N/A
Status
Active

Team

Principal Investigator

Katherine Schultz
Institution
Pacific Northwest National Laboratory

Co-Investigator(s)

Vivian Lin
Institution
Pacific Northwest National Laboratory

Sneha Couvillion
Institution
Pacific Northwest National Laboratory

Team Members

Kiall Francis Suazo
Institution
Pacific Northwest National Laboratory

Becky Cox-Hess
Institution
Pacific Northwest National Laboratory