نتایج جستجو برای: molecular descriptor
تعداد نتایج: 646588 فیلتر نتایج به سال:
The EVA structural descriptor, based upon calculated fundamental molecular vibrational frequencies, has proved to be an effective descriptor for both QSAR and database similarity calculations. The descriptor is sensitive to 3D structure but has an advantage over field-based 3D-QSAR methods inasmuch as structural superposition is not required. The original technique involves a standardisation me...
A topological index is a molecular descriptor derived from the structure of chemical substance. These indices can be used to analyze mathematical values and predict various physical properties drugs. This article discusses tofacitinib, leflunomide, upadacinib, baricitinib, filgotinib, methotrexate, other drugs treat rheumatoid arthritis, goal QSPR study calculate relationship between under inve...
In this work, novel atom-type-based topological indices, named AT indices, were presented as descriptors to encode structural information of a molecule at the atomic level. The descriptors were successfully used for simultaneous quantitative structure-retention relationship (QSRR) modeling of saturated alcohols on different stationary phases (SE-30, OV-3, OV-7, OV-11, OV-17 and OV-25). At first...
Introduction: Protein kinase causes many diseases, including cancer; therefore, inhibiting them plays an important role in the treatment of many diseases. Traditional discovery inhibitors of this enzyme is a time-consuming and costly process. Finding a reliable computer-aided drug discovery tools which can detect the inhibitors will reduce the cost. In this study, it is attempted to separate ki...
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 ...
In this paper, a novel shape descriptor for shape-based object retrieval is proposed. A growing process is introduced in which a contour is reconstructed from the bounding circle of the shape. In this growing process, circle points move toward the shape in normal direction until they get to the shape contour. Three different shape descriptors are extracted from this process: the first descript...
The eccentric connectivity index ξ is a distance–based molecular structure descriptor that was recently used for mathematical modeling of biological activities of diverse nature. We prove that the broom has maximum ξ among trees with a fixed maximum vertex degree, and characterize such trees with minimum ξ . In addition, we propose a simple linear algorithm for calculating ξ of trees.
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