نتایج جستجو برای: electronic descriptors

تعداد نتایج: 241201  

2014
Douglas Jay Klein Pallabi Pal Indrani Mitra Kunal Roy

The present work establishes a quantitative structure-property relationship (QSPR) between topochemical features and odor threshold (OT) of aliphatic alcohols. A data set of 53 aliphatic alcohols was chosen for the analysis employing different chemometric techniques, among which, genetic function approximation with spline option (GFA-spline) showed the most acceptable results in terms of intern...

Journal: :Journal of chemical information and computer sciences 1999
Tingjun Hou Junmei Wang N. Liao Xiaojie Xu

Quantitative structure-activity relationships (QSARs) for 35 cinnamamides were studied. By using a genetic algorithm (GA), a group of multiple regression models with high fitness scores was generated. From the statistical analyses of the descriptors used in the evolution procedure, the principal features affecting the anticonvulsant activity were found. The significant descriptors include the p...

Journal: :international journal of environmental research 2011
d.x. jiang y. li j. li g.x. wang

the purpose of this work is to develop robust and interpretable quantitative structure”activity relationship (qsar) models for assessing the aquatic toxicity of phenols using a combined set of descriptors encompassing the logp and recently developed variables (monconn-z variables). the used dataset consists of 250 chemicals with toxicity data to the ciliate tetrahymena pyriformis. for each com...

2004
Takahiro Suzuki Kohei Yoshida Hiroya Onizuka Yoshio Iwai Yasuhiko Arai Aynur Aptula Ralph Kühne Ralf-Uwe Ebert Gerrit Schüürmann

For a data set of 30 organic fluids, categorical modeling has been employed to predict the flow pattern under an external electric field. To this end, a previously generated data set was augmented by 10 compounds with new experimental results, and quantum chemical methods have been used to characterize the geometric and electronic structure of the molecules on both the semiempirical and ab init...

2013
Jennifer Chamberlain-Salaun Jane Mills Kim Usher

PURPOSE Health systems around the world are struggling to meet the needs of aging populations and increasing numbers of clients with complex health conditions. Faced with multiple health system challenges, governments are advocating for team-based approaches to health care. Key descriptors used to describe health care teams include "interprofessional," "multiprofessional," "interdisciplinary," ...

2012
N. O'Connor P. Salembier P. Correia L. Ward

To address the problem of visual content description, two Description Schemes (DSs) developed within the context of a European ACTS project known as DICEMAN, are presented. The DSs, designed based on an analogy with well-known tools for document description, describe both the structure and semantics of still images and video sequences. The overall structure of both DSs including the various sub...

2014
Mariola Plazas Isabel Andújar Santiago Vilanova Pietro Gramazio F. Javier Herraiz Jaime Prohens

Scarlet (Solanum aethiopicum) and gboma (S. macrocarpon) eggplants are major vegetable crops in sub-Saharan Africa. Together with their respective wild ancestors (S. anguivi and S. dasyphyllum) and intermediate cultivated-wild forms they constitute the so-called scarlet and gboma eggplant complexes. We used conventional descriptors and the high-throughput phenomics tool Tomato Analyzer for char...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

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