Chemical Structure Search

by Dr. Glenn J. Myatt,
Chief Scientific Officer, Leadscope, Inc.

 

ATutorial on a new feature on the upcoming release of the ToxBank Data Warehouse - Chemical Structure Search. By Dr. Glenn J. Myatt, Chief Scientific Officer, Leadscope, Inc.

This tutorial outlines a new features in the upcoming release of the ToxBank data warehouse (https://services.toxbank.net/) to search for treated compounds in experiments that have been uploaded into the ToxBank data warehouse. The structure search simultaneously searches the COSMOS database (http://cosmosdb.cosmostox.eu/). There are three types of the structure searching available: exact, substructure, and similarity.

This tutorial outlines how the structure search operates and presents the integrated results.