{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T04:19:41Z","timestamp":1760242781016,"version":"build-2065373602"},"reference-count":47,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2016,5,27]],"date-time":"2016-05-27T00:00:00Z","timestamp":1464307200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and H\u00fcckel\u2019s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms.<\/jats:p>","DOI":"10.3390\/ijms17060812","type":"journal-article","created":{"date-parts":[[2016,5,27]],"date-time":"2016-05-27T10:25:03Z","timestamp":1464344703000},"page":"812","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms"],"prefix":"10.3390","volume":"17","author":[{"given":"Oscar","family":"Mart\u00ednez-Santiago","sequence":"first","affiliation":[{"name":"Computer-Aided Molecular \u201cBiosilico\u201d Discovery and Bioinformatic Research International Network (CAMD-BIR IN), Cumbay\u00e1-Tumbaco, Quito 170184, Ecuador"},{"name":"Department of Chemical Science, Faculty of Chemistry-Pharmacy, Universidad Central \u201cMartha Abreu\u201d de Las Villas, Santa Clara 54830, Villa Clara, Cuba"}]},{"given":"Yovani","family":"Marrero-Ponce","sequence":"additional","affiliation":[{"name":"Computer-Aided Molecular \u201cBiosilico\u201d Discovery and Bioinformatic Research International Network (CAMD-BIR IN), Cumbay\u00e1-Tumbaco, Quito 170184, Ecuador"},{"name":"Universidad San Francisco de Quito (USFQ), Grupo de Medicina Molecular y Traslacional (MeM&amp;T), Colegio de Ciencias de la Salud (COCSA), Escuela de Medicina, Edificio de Especialidades M\u00e9dicas, Hospital de los Valles, Av. Interoce\u00e1nica Km 12 \u00bd\u2014Cumbay\u00e1, Quito 170157, Ecuador"},{"name":"Universidad San Francisco de Quito (USFQ), Instituto de Simulaci\u00f3n Computacional (ISC-USFQ), Diego de Robles y v\u00eda Interoce\u00e1nica, Quito 170157, Ecuador"},{"name":"Grupo de Investigaci\u00f3n Microbiolog\u00eda y Ambiente (GIMA), Programa de Bacteriolog\u00eda, Facultad Ciencias de la Salud, Universidad de San Buenaventura, Calle Real de Ternera, Cartagena de Indias, Bol\u00edvar 130010, Colombia"}]},{"given":"Stephen","family":"Barigye","sequence":"additional","affiliation":[{"name":"Computer-Aided Molecular \u201cBiosilico\u201d Discovery and Bioinformatic Research International Network (CAMD-BIR IN), Cumbay\u00e1-Tumbaco, Quito 170184, Ecuador"},{"name":"Departamento de Qu\u00edmica, Universidade Federal de Lavras (UFLA), Caixa Postal 3037, Lavras 37200-000, MG, Brazil"}]},{"given":"Huong","family":"Le Thi Thu","sequence":"additional","affiliation":[{"name":"School of Medicine and Pharmacy, Vietnam National University, Hanoi (VNU) 144 Xuan Thuy, Cau Giay, Hanoi 100000, Vietnam"}]},{"given":"F.","family":"Torres","sequence":"additional","affiliation":[{"name":"Universidad San Francisco de Quito (USFQ), Instituto de Simulaci\u00f3n Computacional (ISC-USFQ), Diego de Robles y v\u00eda Interoce\u00e1nica, Quito 170157, Ecuador"},{"name":"Universidad San Francisco de Quito (USFQ), Grupo de Qu\u00edmica Computacional y Te\u00f3rica (QCT-USFQ), Departamento de Ingenier\u00eda Qu\u00edmica, Diego de Robles y V\u00eda Interoce\u00e1nica, Quito 170157, Ecuador"}]},{"given":"Cesar","family":"Zambrano","sequence":"additional","affiliation":[{"name":"Universidad San Francisco de Quito (USFQ), Instituto de Simulaci\u00f3n Computacional (ISC-USFQ), Diego de Robles y v\u00eda Interoce\u00e1nica, Quito 170157, Ecuador"},{"name":"Universidad San Francisco de Quito (USFQ), Grupo de Qu\u00edmica Computacional y Te\u00f3rica (QCT-USFQ), Departamento de Ingenier\u00eda Qu\u00edmica, Diego de Robles y V\u00eda Interoce\u00e1nica, Quito 170157, Ecuador"}]},{"given":"Jorge","family":"Mu\u00f1iz Olite","sequence":"additional","affiliation":[{"name":"Grupo de Investigaci\u00f3n en Estudios Qu\u00edmicos y Biol\u00f3gicos, Facultad de Ciencias B\u00e1sicas, Universidad Tecnol\u00f3gica de Bol\u00edvar (UTB), Parque Industrial y Tecnol\u00f3gico Carlos V\u00e9lez Pombo Km 1 v\u00eda Turbaco, Cartagena de Indias, Bol\u00edvar 130010, Colombia"}]},{"given":"Maykel","family":"Cruz-Monteagudo","sequence":"additional","affiliation":[{"name":"Instituto de Investigaciones Biom\u00e9dicas (IIB), Universidad de Las Am\u00e9ricas (UDLA), Quito 170513, Ecuador"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7462-1948","authenticated-orcid":false,"given":"Ricardo","family":"Vivas-Reyes","sequence":"additional","affiliation":[{"name":"Grupo de Qu\u00edmica Cu\u00e1ntica y Te\u00f3rica, Facultad de Ciencias, Universidad de Cartagena, Cartagena de Indias, Bol\u00edvar 130001, Colombia"},{"name":"Grupo CipTec, Fundaci\u00f3n Universitaria Tecnol\u00f3gico de Comfenalco, Facultad de Ingenier\u00edas, Programa de Ingenier\u00eda de Procesos, Cartagena de Indias, Bol\u00edvar 130001, Colombia"}]},{"given":"Liliana","family":"V\u00e1zquez Infante","sequence":"additional","affiliation":[{"name":"Computer-Aided Molecular \u201cBiosilico\u201d Discovery and Bioinformatic Research International Network (CAMD-BIR IN), Cumbay\u00e1-Tumbaco, Quito 170184, Ecuador"},{"name":"Department of Chemical Science, Faculty of Chemistry-Pharmacy, Universidad Central \u201cMartha Abreu\u201d de Las Villas, Santa Clara 54830, Villa Clara, Cuba"}]},{"given":"Luis","family":"Artiles Mart\u00ednez","sequence":"additional","affiliation":[{"name":"Computer-Aided Molecular \u201cBiosilico\u201d Discovery and Bioinformatic Research International Network (CAMD-BIR IN), Cumbay\u00e1-Tumbaco, Quito 170184, Ecuador"}]}],"member":"1968","published-online":{"date-parts":[[2016,5,27]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"363","DOI":"10.3390\/i8050363","article-title":"Introducing spectral structure activity relationship (S-SAR) analysis. 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