iScienceSearchSearch PeptidesLicenseToolsQ&ASourcesWhat others sayAdvertise

Start the application by clicking on the link for the full featured version.

Click http:/ for the lite version. iScienceSearchlite is faster, better for small screens and for beginners.

Publication: Efficient Internet Searches for Chemists

This is a web application, where all commands are executed on the server. If you have a slow Internet connection, you might experience delays!  Wait maybe a few seconds until your screen adjust itself to the best size. 

 iScienceSearch is a federated search service that retrieves chemical compound  information from a wide variety of databases.  It is a two step process.  First is identification of a compound or a substructure, which is followed by selection of a data source (e.g. All, Chemical Safety, Patents, etc.) whose contents are displayed in the right margin.

1.  First click on one of the boxes:  
‘Text, Names or Identifiers’,  ‘Generating Structure’, or ‘Drawing a Structure’


 2.  Then follow the instructions below for ‘Text’ or ‘Structure’ searching.   

  • Start typing your text, suggestions will pop-up

  • Select a profile (task), i.e. make a comprehensive search. When you select the tile (profile), you will also see the data sources that belong to this profile.

  • Last step, click the "Start Search" button.

Search by Structure

  • Draw or type a name to get a structure

  • Sometimes you may choose to do a substructure or similarity search. If you choose to do a substructure or similarity search click immediatly "Start Search". The system will select the searchable database automatically.

  • If you do an exact match search, please choose profiles, or as pictured above choose the data sources.

  • Click "Start Search" to start the search.

Extended Search
We find names and identifiers for the structure in other databases, and search automatically with these new terms, and will find answers in data sources that you cannot search be structure.



  • Narrow your results by choosing keywords

  • Sort the columns in the result grid

  • Drag a column to group

  • Go to previous results by clicking on the history bar

Tools - I Want to See Data and not Links

Tools are provided to get immediately  data - you need to have a structure on display. Some tools also work in the "Text" tab, having a chemical name on display.

  • "Compare structures" - compare how a structure is drawn in different databases. Often it is not easy to say which structure is the right one.

  • "Compare activities" - compare what activities are shown in different databases for the same structure.

  • "Predict biological activities" - with greater 80% probability the correct biological activities for drug-like compounds are predicted using PASS.

  • "Predict chemical properties" - compare the predicted chemical properties from 3 different sources and sometimes also with experimental data

  • "chemicalize" - get the IUPAC name, logP, elemental analysis, polar surface area, Lipinski-like filters, similar structures, and more.

  • Narrow your results by choosing keywords

  • Sort the columns in the result grid


iScienceSearch allows searching the Internet by structure, synonym, CAS Registry Number and free text. In the background, we extend your search and return structure, names and CAS Registry Numbers* within seconds.  A search by name can automatically invoke another search by structure and/or CAS Registry, or any combination of these. iScienceSearch presently searches more than 80 free chemical and pharma relevant databases  -- containing more than 100 million pages which associate chemical structures with data.

  • Why would you use iScienceSearch?
  • you can search the Internet by structure queries

  • more comprehensive - see extended search

  • no information overflow -

    • hits are easily sorted, or filtered by keywords

    • search only over sources that will have answers to your problem, i.e. profile "Suppliers"

  • get easy access to full text articles, i.e. profile "Open access"

  • nothing is comprehensive, not SciFinder, not Google, not Reaxys, not ... you always need several sources


What others say about iScienceSearch:

from KDNuggetsNews: see

from Klaus:
We always use iScienceSearch as an integral part in our novelty assessment.

Nachrichten aus der Zweigbibliothek Chemie Uniersität Münster:

See Chris Swain's entries in

Macs in Chemistry





See Zoe Cournia's blog


Databases for Chemical Structure Search


Digital Science Co. Ltd. represents non-exclusively AKos GmbH in Korea for the software products iScienceSearch, PASS and PharmaExpert, and for distributing chemical compounds from AKosSamples.


CAS Registry Number® and Synonym CAS Registry Number is a registered trademark of the American Chemical Society (ACS). All Rights Reserved. MarvinSketch is the structure editor of ChemAxon Kft., JSDraw is the structure editor of Scilligence Corp..

Sources License Tools Q@A Advertise Search peptides