نتایج جستجو برای: 4d qsar

تعداد نتایج: 16746  

2005
Hugo Kubinyi

Q uantitative structure-activity relationships (QSAR) correlate, within congeneric series of compounds, affinities of ligands to their binding sites, inhibition constants, rate constants, and other biological activities, either with certain structural features (Free Wilson analysis) or with atomic, group or molecular properties, such as lipophilicity, polarizability, electronic and steric prope...

2010
UJASHKUMAR A. SHAH NILESH K. WAGH HEMANTKUMAR S. DEOKAR SHIVAJIRAO S. KADAM VITHAL M. KULKARNI

Nonsteroidal anti-inflammatory drugs (NSAIDs) are widely used for the treatment of pain, fever and inflammatory diseases such as rheumatoid arthritis and osteoarthritis. A series of direct analogues of flurbriprofen [4’-methylbiphenyl-2-(substituted phenyl) carboxamide derivatives] have been reported as novel anti-inflammatory agent. In order to gain further insights into the structural require...

2015
Subhash C. Basak Subhabrata Majumdar

The age old paradigm of quantitative structure-activity relationship (QSAR) is the congenericity principle which states that similar structures usually have similar properties. But these days a lot of large and structurally diverse data sets of chemicals with the same experimental data (dependent variable) are available. Starting with the same classes of descriptors we extracted the two subsets...

2015
G. Nirmala

QSAR(Quantitative Structure Activity Relationship) studies were carried out on a set of 72 α-sulfone hydroxamatesas Matrix Metalloproteinase-13 (MMP-13) inhibitors using multiple regression procedure. Outliers were removed based on Relative Error calculation and Extent of Extrapolation. The activity contributions of these compounds were determined from regression equation and the validation pro...

Journal: :journal of the iranian chemical research 0
mehrana motiee young researchers club, islamic azad university, arak branch, arak, iran

an important property that has been extensively studied in quantitative structure activityrelationship (qsar) is the chromatographic retention index. qsar study is suggested for theprediction of retention index of alkanes and alkenes compounds. modeling of the retention indexof alkanes and alkenes compounds as a function of molecular structures was established bydifferent chemometrics methods. ...

Journal: :Algorithms 2021

Quantitative Structure–Activity Relationship (QSAR) aims to correlate molecular structure properties with corresponding bioactivity. Chance correlations and multicollinearity are two major problems often encountered when generating QSAR models. Feature selection can significantly improve the accuracy interpretability of by removing redundant or irrelevant descriptors. An artificial bee colony a...

2016
Yen Low Ola Caster Tomas Bergvall Denis Fourches Xiaoling Zang G. Niklas Norén Ivan Rusyn I. Ralph Edwards Alexander Tropsha

OBJECTIVE Quantitative Structure-Activity Relationship (QSAR) models can predict adverse drug reactions (ADRs), and thus provide early warnings of potential hazards. Timely identification of potential safety concerns could protect patients and aid early diagnosis of ADRs among the exposed. Our objective was to determine whether global spontaneous reporting patterns might allow chemical substruc...

2016
Barun Bhhatarai Daniel M. Wilson Paul S. Price Sue Marty Amanda K. Parks Edward Carney

BACKGROUND Integrative testing strategies (ITSs) for potential endocrine activity can use tiered in silico and in vitro models. Each component of an ITS should be thoroughly assessed. OBJECTIVES We used the data from three in vitro ToxCast™ binding assays to assess OASIS, a quantitative structure-activity relationship (QSAR) platform covering both estrogen receptor (ER) and androgen receptor ...

The status of sexual dimorphism patterns in human and various animal groups including some mammals, birds, reptiles and amphibians have been studied, however, despite the fact that a growing number of studies were aimed to describe sexual dimorphism patterns in external morphological features such as the proportion of toes in animals, our knowledge of some basic issues, specially in some animal...

2006
Derick Weis Donald Visco Mike Brown Shawn Martin Jean-Loup Faulon

Quantitative structure-activity relationships (QSARs) provide a description of the correlation between the structure of a molecule and a specific molecular property of interest. QSARs can be employed to refine the search for molecules matching a desired property in an existing database, but ideally one would like to examine potential compounds outside the database through solving the inverse-QS...

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