ADMET Predictor® Tutorial Series: Cheminformatics Part 2

Authors: Jamois E
Software: ADMET Predictor®
Division: Cheminformatics

Advance your chemical data analysis with ADMET Predictor® by mastering CQF query files. This tutorial explains the structure of these files, including head queries, sub-queries, and the three mapping modes: Simple, Full, and Unique. Follow along as the instructor applies a Drug-Like Filter (DLF) to a 10,000-compound dataset, resulting in automated scoring and violation coding. A key highlight of the video is the step-by-step guide to creating your own filters. You’ll see how to use MetChem Designer to sketch a reactive substructure (like a Michael acceptor), export it as a SMARTS string, and integrate it into a custom query file to identify reactive metabolites or frequent hitters in high-throughput screening.