Decision support to avoid test substances with structural alerts and 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SpotRM on the web is a brand new (Sept. 2020) follow-up to the desktop application SpotRM+, which is no longer maintained.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 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. When used frequently, 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. The Scope page provides more background discussions.
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- 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 cross-linked.
- 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.
- Drawing a compound in a modern sketching form.
- Importing of multi-mol files.
- Searches may be performed on names, SMILES and InChI strings.
- an API for external access to database enabling you to integrate into your automated workflows.
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.