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Cited by 29 publications
(27 citation statements)
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“…Embora a capacidade de predizer a atividades de novos compostos seja um quesito essencial, ele não é suficiente para um bom modelo de QSAR. 38 Adicionalmente, deve-se ser capaz de utilizar informações provenientes dos modelos de QSAR para auxiliar na elucidação de requisitos químicos e/ou estruturais importantes para atividade biológica. Isso pode ser feito através da interpretação dos descritores de maior relevância para o modelo de QSAR 3D, ou seja, aqueles que apresentam maiores coeficientes de regressão no modelo.…”
Section: Resultsunclassified
“…Embora a capacidade de predizer a atividades de novos compostos seja um quesito essencial, ele não é suficiente para um bom modelo de QSAR. 38 Adicionalmente, deve-se ser capaz de utilizar informações provenientes dos modelos de QSAR para auxiliar na elucidação de requisitos químicos e/ou estruturais importantes para atividade biológica. Isso pode ser feito através da interpretação dos descritores de maior relevância para o modelo de QSAR 3D, ou seja, aqueles que apresentam maiores coeficientes de regressão no modelo.…”
Section: Resultsunclassified
“…Several HQSAR models for a variety of standard data sets consisting of ligands of important molecular targets have been generated throughout recent years [20,21,[26][27][28][29][30][31][32][33][34][35][36][37][38][39][40], including cases where the 3D structure of the target protein was not yet available or the molecular target was unknown. It is important to note that besides predicting accurately property values of untested compounds (e.g., potency, affinity), HQSAR models can also provide useful insights into the relationships between structural fragments (micromolecule) and biological activity [25].…”
Section: Hqsar: a Versatile Tool In Drug Designmentioning
confidence: 99%
“…putative binding conformations and molecular alignment), employing both classical and fragment-based hologram QSAR (HQSAR) methods. 14,15 HQSAR is an important drug design tool that encodes useful fragment-based information of the molecular structures. Nevertheless, more robust QSAR analysis can be carried out when molecular properties (e.g., physicochemical parameters) are also accounted for.…”
Section: Ketoconazole Nystatin Caspofugin Naftifinementioning
confidence: 99%
“…Basically, this analysis involve three main steps: 1. generation of structural fragments for each azole derivative of the training set; 2. the encoding of these fragments into a molecular hologram; 3. the statistical generation of PLS QSAR models. 15 In our studies, the influence of the three parameters: fragment distinction, fragment size, and hologram length (HL), on the statistical values of our models were investigated. Thus, several combinations of fragment distinction were considered during the QSAR modeling runs using the fragment size default (4-7), as follows: ABC, ABCH, ABCChH, ABCChDAH, ABH, ABDA, ABCDA, ABHDA, ABCHDA, ABHChDA, ABCChDA, and ABCCh.…”
Section: Hqsar Analysismentioning
confidence: 99%