T17-2026 - BIOVIA Chemical Registration: R/S enantiomers may be incorrectly registered as lots of the same concept

Program

BIOVIA Chemical Registration

Operating System

All supported operating systems                                                

Description

A rare case was observed where two enantiomers of a large structure, with a wide variety of tetrahedral stereo centers, were classified as duplicates in Chemical Registration.  The two enantiomers were presented to the registrar as duplicates, so that enantiomer A could be registered as lot to the concept record of enantiomer B.

Detailed investigations have shown that this was caused by a timeout of the matching procedure (“flexmatch”) in the BIOVIA Direct Oracle cartridge. The Direct cartridge uses a standard timeout behavior, in which flexmatch queries return the value 1 when a timeout occurs. Consequently, in our case, the two stereoisomers were identified as matching.

Resolution

Administrators of BIOVIA Chemical Registration installations can change the standard timeout behavior of the Direct cartridge by customizing the “Find Duplicate Structures” extension as shown on the following picture. A flexmatch flag ALLOW_TIMEOUT is added to the flexmatch queries for exact matches and for tautomers and stereoisomers.

Note that setting the ALLOW_TIMEOUT flag does not change the matching behavior. It only changes the return value in cases of timeouts from 1 to 0.

If you believe you are affected please contact BIOVIA Support including any of these references: REG-22947or DIR-4339.

How to contact BIOVIA Support

If you have any questions, please contact BIOVIA Support.