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Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases.
Martínez-Santiago O, Millán-Cabrera R, Marrero-Ponce Y, Barigye SJ, Martínez-López Y, Torrens F, Pérez-Giménez F. Martínez-Santiago O, et al. Among authors: barigye sj. Mol Inform. 2014 May;33(5):343-68. doi: 10.1002/minf.201300173. Epub 2014 May 12. Mol Inform. 2014. PMID: 27485891
State of the Art Review and Report of New Tool for Drug Discovery.
Martinez-Lopez Y, Caballero Y, Barigye SJ, Marrero-Ponce Y, Millan-Cabrera R, Madera J, Torrens F, Castillo-Garit JA. Martinez-Lopez Y, et al. Among authors: barigye sj. Curr Top Med Chem. 2017;17(26):2957-2976. doi: 10.2174/1568026617666170821123856. Curr Top Med Chem. 2017. PMID: 28828995 Review.
56 results