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MolSoft Giga-Search Engine.


New Method for Substructure Search in Large Chemical Space

The Giga-Search method was first described by Eugene Raush (Principal Developer, MolSoft LLC) at MolSoft's ICM User Group Meeting held on November 8-9 2018 in San Diego, CA. The method enables you to perform substructure search of BILLIONS of chemicals in seconds. There are currently no other available methods on the market which can perform substructure search in such an efficient way. You can see MoLSoft's Giga Search Engine in action on the Enamine REAL database website (>5B Million chemicals).




Implementation

The methods adds fingerprint bit statistics to the MolCart search engine which allows extremely fast and efficient way of filtering out molecules based on the input chemical pattern. The method also provides a new efficient way of storing chemical fingerprints to minimize the amount of data to be scanned on server side.

Currently available databases (August 2023)

Application of Giga-Search

Chemical databases are getting exponentially bigger therefore the ability to be able to effectively mine these databases is important. Some applications of this method include:

Search using SMILES and SMARTS

Giga Search allows you to search using a SMILES string and SMARTS notation to specify chemical patterns and wild cards. Some of the supported notations include

How can I get Access to this Method?

Questions?

Please get in contact with us by email or phone with any questions.

Screenshots of Giga Search in ICM-Chemist

Giga Search Results and Analysis - Click to Enlarge



Giga Search Window - Click to Enlarge