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Neighborhood‐Preserving Visualization of Adaptive Structure–Activity Landscapes: Application to Drug Discovery
Author(s) -
Reutlinger Michael,
Guba Wolfgang,
Martin Rainer E.,
Alanine Alexander I.,
Hoffmann Torsten,
Klenner Alexander,
Hiss Jan A.,
Schneider Petra,
Schneider Gisbert
Publication year - 2011
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/anie.201105156
Subject(s) - computer science , visualization , space (punctuation) , information retrieval , chemical space , drug discovery , fitness landscape , content (measure theory) , data science , data mining , bioinformatics , biology , mathematics , sociology , operating system , mathematical analysis , population , demography
Staying fit : A computational approach that generates an intuitive visual fitness landscape (see picture; blue: possible hits, red: nonproductive hits) of chemical space that serves as a roadmap for chemical optimization of drug candidates is presented. Potential compound liabilities can be avoided, multiple properties can be considered at a time, and the information contained in both active and inactive compounds is optimally exploited.