Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases
Article first published online: 12 MAY 2014
© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Volume 33, Issue 5, pages 343–368, May 2014
How to Cite
Martínez-Santiago, O., Millán-Cabrera, R., Marrero-Ponce, Y., Barigye, S. J., Martínez-López, Y., Torrens, F. and Pérez-Giménez, F. (2014), Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases. Mol. Inf., 33: 343–368. doi: 10.1002/minf.201300173
- Issue published online: 21 MAY 2014
- Article first published online: 12 MAY 2014
- Manuscript Accepted: 29 JAN 2014
- Manuscript Received: 9 DEC 2013
- Cartagena University
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