Decision support to avoid test substances with potential reactive metabolite problems
SpotRM on the web is a brand new (Sept. 2020) follow-up to the desktop application SpotRM+, which is no longer maintained. The new web server, which is a beta version (see also about), provides fast and efficient support for your decisions of new safe drug structures by pointing at potentially bad motifs/structural alerts (SA) that can cause reactive metabolites (RM). SpotRM collects extensive knowledge in a format that allows quick access to the original literature. By often using it, you will quickly gain an understanding why and how misdirected metabolism can be a grave problem. Whenever possible, guidance to avoid or replace the particular SA is given. The basis of our selection of alerts is reviewed in a Perspective paper: A. Claesson & A. Minidis, Chem. Res. Toxicol. 2018; our Scope page provides more background discussions.
GO HERE TO EXPLORE THE NEW SpotRM
(We still maintain the database behind SpotRM+ and this is available for anyone wanting to incorporate the data into a customized chemoinformatic system – excellent when you also wish to modify the available selection of SAs.)
- Identification of potential hazards in your structure(s) using a carefully designed set of structural alerts
- Real drug examples (330+) illustrate the links between SAs and adverse drug effects.
- Background is explained in concise summaries that are extensively crosslinked.
- Large selection of links to web-based information, such as literature references, LiverTox db, DailyMed, and more.
- Micro-reviews that put most common RM mechanisms into context.
The most prominent feature of SpotRM is the wealth of information linked to each alert, some of which is bound to be new to you and may well be an eye-opener.
A major difference between this and the old SpotRM+ is that the new version allows searching of multimol files as well as search on SMILES and InChI strings. Below is a brief outline of some basic search and display functionalities of the desktop version SpotRM+ that outlines the basic concepts (will shortly be replaced with new outlines from the web version).
Overview of SpotRM+ in Bioclipse