نتایج جستجو برای: 4d qsar

تعداد نتایج: 16746  

2015
Changho Jhin Keum Taek Hwang Rafael Vazquez-Duhalt

One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS) applied quantitative structure-activity relationship models (QSAR) were also developed for predicting and comparing radical...

2012
Naoyuki Asakawa Seiichi Kobayashi Junichi Goto Noriaki Hirayama

3D-QSAR approach has been widely applied and proven to be useful in the case where no reliable crystal structure of the complex between a biologically active molecule and the receptor is available. At the same time, however, it also has highlighted the sensitivity of this approach. The main requirement of the traditional 3D-QSAR method is that molecules should be correctly overlaid in what is a...

Journal: :iranian journal of pharmaceutical research 0
najmeh edraki medicinal and natural products chemistry research center, shiraz university of medical sciences, shiraz 71345, iran umashankar das drug design and discovery research group, college of pharmacy and nutrition, university of saskatchewan, 110 science place, saskatoon, saskatchewan s7n 5c9, canada bahram hemateenejad medicinal and natural products chemistry research center, shiraz university of medical sciences, shiraz 71345, iran jonathan r. dimmock drug design and discovery research group, college of pharmacy and nutrition, university of saskatchewan, 110 science place, saskatoon, saskatchewan s7n 5c9, canada ramin miri 1) faculty of pharmacy, shiraz university of medical sciences, p. o. box: 71145-1149, shiraz, iran 2) medicinal & natural products chemistry research center, shiraz university of medical sciences,

1-[4-(2-alkylaminoethoxy)phenylcarbonyl]-3,5-bis(arylidene)-4-piperidones are a novel class of potent cytotoxic agents. these compounds demonstrate low micromolar to submicromolar ic50 values against human molt 4/c8 and cem t-lymphocytes and murine leukemia l1210 cells. in this study, a comparative qsar investigation was performed on a series of 3,5-bis(arylidene)-4-piperidones using different ...

2016
Prachi Pradeep Richard J. Povinelli Shannon White Stephen J. Merrill

Quantitative structure activity relationships (QSARs) are theoretical models that relate a quantitative measure of chemical structure to a physical property or a biological effect. QSAR predictions can be used for chemical risk assessment for protection of human and environmental health, which makes them interesting to regulators, especially in the absence of experimental data. For compatibilit...

Journal: :Journal of chemical information and modeling 2006
Emre Karakoç Süleyman Cenk Sahinalp Artem Cherkasov

A number of binary QSAR models have been developed using methods of artificial neural networks, k-nearest neighbors, linear discriminative analysis, and multiple linear regression and have been compared for their ability to recognize five types of chemical compounds that include conventional drugs, inactive druglikes, antimicrobial substituents, and bacterial and human metabolites. Thus, 20 bin...

2011
Jonna C. Stålring Lars Carlsson Pedro Almeida Scott Boyer

BACKGROUND Machine learning has a vast range of applications. In particular, advanced machine learning methods are routinely and increasingly used in quantitative structure activity relationship (QSAR) modeling. QSAR data sets often encompass tens of thousands of compounds and the size of proprietary, as well as public data sets, is rapidly growing. Hence, there is a demand for computationally ...

2008
DE Leahy D Krstajic

The Discovery Bus, a multi-agent software system designed for automating aspects of Molecular Design, particularly expert decision making, is described. It extends approaches aimed at automating the processing of drug discovery information but where control remains with the human expert, to automating the " tacit knowledge " of the expert and best practice, which we model as a workflow, and exp...

2015
Guillermo Restrepo Rom Harré

In continuing with the research program initiated by Llored and Harré of exploring the part/whole (mereological) discourses of chemistry, we analyse Quantitative Structure-Activity Relationships (QSAR) studies, which are widespread approaches for modeling substances’ properties. The study is carried out by analyzing a particular QSAR model, and it is found that different mereologies are needed:...

2009
YOGESH PORE BHANUDAS KUCHEKAR MANISH BHATIA KUNDAN INGALE

Quantitative structure activity relationship (QSAR) studies of twenty four 5-cyano, N1, 6disubstituted, 2-thiouracil derivatives were performed for their central nervous system (CNS) depressant (locomotor) activity using VlifeMDS3.5 software. Partial least square (PLS) linear regression analysis coupled with stepwise variable selection method was applied to derive QSAR models which were further...

Journal: :Journal of the Brazilian Chemical Society 2002

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