نتایج جستجو برای: quantum molecular descriptors

تعداد نتایج: 929130  

Journal: :Symmetry 2022

Topological indices (molecular descriptors) are numerical values of a chemical structure and represented by graph. Molecular descriptors used in QSPR/QSAR modeling to determine structure’s physical, biological, properties. The cycle graphs symmetric for any number vertices. In this paper, recently defined neighborhood degree sum-based molecular polynomials studied. NM-polynomials some cycle-rel...

Journal: :Modern Technologies and Scientific and Technological Progress 2021

Journal: :iranian journal of basic medical sciences 0
ali tayarani department of electrical engineering, ferdosi university of mashad, mashad, iran ali baratian school of pharmacy, mashhad university of medical sciences, mashad, iran mohammad bagher naghibi sistani department of electrical engineering, ferdosi university of mashad, mashad, iran mohammad reza saberi school of pharmacy, mashhad university of medical sciences, mashad, iran zeinab tehranizadeh school of pharmacy, mashhad university of medical sciences, mashad, iran

objective(s): a fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. artificial neural networks (anns) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. we proposed a structure that obtains binding energy using physicochemical molecular descriptions of the se...

Journal: :Journal of chemical information and modeling 2009
Laura Delgado-Soler Raúl Toral M. Santos Tomás Jaime Rubio-Martinez

New molecular descriptors, RED (Renyi entropy descriptors), based on the generalized entropies introduced by Renyi are presented. Topological descriptors based on molecular features have proven to be useful for describing molecular profiles. Renyi entropy is used as a variability measure to contract a feature-pair distribution composing the descriptor vector. The performance of RED descriptors ...

Journal: :Journal of Chemical Information and Computer Sciences 1997
Alan R. Katritzky Uko Maran Mati Karelson Victor S. Lobanov

Quantitative structure-property relationships on a large set of descriptors are developed for the melting points of a large set of monoand disubstituted benzenes (443 compounds). A correlation equation including nine descriptors (R2 ) 0.8373) is reported for the whole set of compounds, and six descriptor equations are given for the subsets of ortho-, meta-, and para-substituted compounds, respe...

2013
Mari Hansson Hongming Chen

High-Throughput Screening (HTS) is widely used in the pharmaceutical industry to identify novel chemical starting points for drug discovery projects. The current study focuses on the relationship between molecular HTS hit rate and four common molecular descriptors: molecular lipophilicity (as described by ClogP), size (heavy atom count, HEV), degree of aromaticity content (Fsp3) and fraction of...

2008
ENRIQUE MOLINA ERNESTO ESTRADA DELVIN NODARSE LUIS A. TORRES HUMBERTO GONZÁLEZ EUGENIO URIARTE

Time-dependent antibacterial activity of 2-furylethylenes using quantum chemical, topographic, and topological indices is described as inhibition of respiration in E. coli. A QSAR strategy based on the combination of the linear piecewise regression and the discriminant analysis is used to predict the biological activity values of strong and moderates antibacterial furylethylenes. The breakpoint...

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