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SpotRM on the web is a brand new (Sept. 2020) follow-up to the desktop application SpotRM+, which is no longer maintained.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
(If you might be interested in connecting directly with the database behind SpotRM you should contact us. The same goes for incorporation of the database into a customized chemoinformatic system).
- 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 (Monographs) 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 SpotRM.
Analyzing a query STRUCTURE results in highlighting of any SMARTS matches. Example drugs, which contain a particular structural alert, are listed (for meaning of the colour scheme go to Scope). Each listed drug is linked to more information, most often a Monograph that gives condensed information about what is known about reactive metabolite formation associated with the particular drug.
Picture of TEXT search output further down.
The result from TEXT search is a table. In this case the search phrase was “tinib”; here all drugs are Red; the monograph of dasatinib is shown to the right.