Field-based similarity search system and method

Abstract

A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.

Description

[0001] This Application claims the benefit of Provisional Application No. 60 / 278,260 which was filed on Mar. 23, 2001 by Blake Fitch, et al., assigned to International Business Machines Corporation, and which is incorporated herein by reference.[0002] This Application is related to U.S. Pat. No. 6,349,265 assigned to International Business Machines Corporation, and U.S. patent application Ser. No. 09 / 275,568 filed on Mar. 24, 1999 (assigned to International Business Machines Corporation and having assignee's Docket No. YO998-0112), which are also incorporated herein by reference.[0003] 1. Field of the Invention[0004] The present invention generally relates to a field-based similarity search system and method, and more particularly, a field-based similarity search system and method which identifies similar molecules based on fragment pair feature similarities.[0005] 2. Description of the Related Art[0006] An important problem in drug discovery efforts is finding molecules that have a...

AI Technical Summary

Problems solved by technology

An important problem in drug discovery efforts is finding molecules that have a similar function to a molecule known to be active towards a biological target or that elicits a biological response of interest.

Unfortunately, this process is riddled with difficulties and assumptions about the relevant conformations, relevant features, importance of internal strain, the role of hydrogen bonds, electrostatics, solvation and hydrophobicity, as well as more profound concerns such as whether compounds in a data set even bind at the receptor site via the same mechanism.

It is clear that no single method for alignment will settle these issues across widely varying contexts.

However, such conventional field-based approaches are confined to a particular field definition.

For example, a conventional system designed for simplistic, phenomenological fields, is not available for fields derived from quantum mechanical calculations.

This severely limits the versatility of these conventional systems.

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