SpotRM Web Help

SpotRM is an easy to use and understand web application.

You search either by structure or text. A structure search will highlight a potential reactive metabolite alert in the searched structure while a text search will list drugs associated with your text string (more below). To have an understanding of the basic concepts, we recommend reading of our perspective paper: A. Claesson & A. Minidis, Chem. Res. Toxicol. 2018. Also reading the Scope text helps to understand the selection and inclusion/exclusion of drugs and data; these texts also explain the advantages and limitations of using SMARTS as descriptions of RM alerts. In Scope you also find abbreviations used within SpotRM.

We strongly recommend that users set their web browser to open pdf files (i.e. monographs and MiCs) in the browser and not in a separate application; otherwise links in these files to other PDFs will not open.

Structure Search

Input:

Marvin JS is a simple drawing tool that hardly needs any explanations. If needed, visit the provider’s Help pages. You can open structure files in the *.mol or *.mrv formats on your hard drive and you can save structures in these formats, too.

You can paste a SMILES or InChI string into the marked window. You can also upload files in the formats *.smi, *.sd, and *.sdf, which are automatically recognized. In a file with SMILES strings you can have a name attached, for example a SMILES file can have:

If you do not have any SMILES directly available, here are a few that you can copy and test:

CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br
CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O
CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C sunitinib

And here are a couple of InChI strings:

InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)

Output

The input structures are listed to the right in in a table with alert hits highlighted (picture below). Clicking a drug name gives its structure.

Text search

Text search covers:

Names of structural alerts are currently not searchable

Output

Output is in a table based on drug names

If you do not find an answer to your question you should send it to ✉ support and you are also welcome with suggestions for improvements.

Acknowledgements

SpotRM Web depends on a number of open source components and libraries which are greatfully acknowledged and include:

RDKit
Open-source cheminformatics: http://www.rdkit.org
Python Flask
A lightweigh web application framework: https://palletsprojects.com/p/flask/