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High‐Throughput Structure Verification of a Substituted 4‐Phenylbenzopyran Library by Using 2D NMR Techniques
Author(s) -
Schröder Harald,
Neidig Peter,
Rossé Gérard
Publication year - 2000
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20001103)39:21<3816::aid-anie3816>3.0.co;2-o
Subject(s) - gray (unit) , computer science , data mining , artificial intelligence , medicine , radiology
Automated structure validation based on 2D NMR experiments has been developed to analyze the structures of combinatorial compound libraries. This so‐called AutoDROP method was applied to rapidly validate the structure of every member of a 96‐compound 4‐phenylbenzopyran library by searching for peaks of the structural fragments attached to the central core (designated A, B, C in the diagram). The automated analysis gave the structural classification true (gray), false (dark gray), or unclear (light gray).