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Thinking in Structure‐Activity Relationships – A Way Forward Towards Sustainable Chemistry
Author(s) -
Jastorff Bernd,
Störmann Reinhold,
Ranke Johannes
Publication year - 2007
Publication title -
clean – soil, air, water
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.444
H-Index - 66
eISSN - 1863-0669
pISSN - 1863-0650
DOI - 10.1002/clen.200720018
Subject(s) - taft equation , quantitative structure–activity relationship , free energy relationship , chemistry , computer science , ionic liquid , basis (linear algebra) , computational chemistry , management science , biological system , mathematics , machine learning , organic chemistry , physics , engineering , biology , geometry , quantum mechanics , reaction rate constant , kinetics , substituent , catalysis
Thinking in structure‐activity relationships (T‐SAR) is presented as an approach to a systematic collection and networking of knowledge and hypotheses regarding chemical structures. T‐SAR can be accompanied by quantitative correlation studies commonly referred to as quantitative structure‐activity relationships (QSAR) or linear free energy relationships (LFER). Some important limitations of these quantitative approaches are illustrated using the examples of biopartitioning and equilibrium partitioning in general. A systematic scheme for the qualitative analysis of a structural formula in seventeen steps is shown, covering stereochemistry, molecular interaction potentials, and reactivity. As an example for the application of T‐SAR, contributions to the molecular design of ionic liquids are described.