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Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data

โœ Scribed by Steffen, Andreas; Kogej, Thierry; Tyrchan, Christian; Engkvist, Ola


Book ID
126864619
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
1021 KB
Volume
49
Category
Article
ISSN
0095-2338

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## Abstract Detailed quantumโ€chemical calculations by means of semiempirical allโ€valence electrons methods and a generalized (multivariable) rank correlation analysis are the fundamentals of a novel strategy of search for QSAR within homologous series of compounds. The set of molecular parameters (