High-quality discovery support to avoid test substances with structural alerts and potential toxicity from reactive metabolites
Go HERE to explore SpotRM. You will have full access to the system for 24-48 hours and you can start your evaluation immediately (example pages below and under HELP). Or start by contacting us for a quick demo.
SpotRM is a first-in-class web tool that provides fast and efficient decision support for making 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. It is also an excellent didactic tool by which you will 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.
Access to SpotRM is possible as either the Web-App, an API, or, upon discussion, the database itself for in-house integration. As announced above, data are also available via a plug-in for StarDrop from Optibrium. Academics may apply for free access.
- Identification of potential hazards in your structure(s) using a carefully designed set of structural alerts.
- Real drug examples (335+) 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 sketching form.
- Importing of multi-mol files in SMILES, InChI and SDF formats.
- Text search on drug names and indications (see HELP).
- 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.