نتایج جستجو برای: quantitative structureretention relationship

تعداد نتایج: 845520  

2011
Yan Cheng Huiming Chen Wenlian Yu Yuan Cui Lili Zhou Haishan Li Naining Song Lei Li Xi Li Jing Zhang Ping Ma Xin Sun Zheng Wang Lu Han

The health effects of perfluorooctanoic acid (PFOA) on humans remain controversial because of contradictory experimental and epidemiological studies. In this study, we used three-dimensional quantitative structure-activity relationship (3D-QSAR) method by applying Surflex-dock to study the binding modes between PFOA and human estrogen receptor (hERα), human androgen receptor (hAR) and human thy...

2006
Dooil Kim

Multiple linear regression analysis was performed on the quantitative structureactivity relationships (QSAR) of the triazoloquinazoline adenosine antagonists for human A3 receptors. The data set used for the QSAR analysis encompassed the activities of 33 triazoloquinazoline derivatives and 72 physicochemical descriptors. A template molecule was derived using the known molecular structure for on...

Journal: :Journal of computer-aided molecular design 2004
Pierre-Jean L'Heureux Julie Carreau Yoshua Bengio Olivier Delalleau Shi Yi Yue

Current practice in Quantitative Structure Activity Relationship (QSAR) methods usually involves generating a great number of chemical descriptors and then cutting them back with variable selection techniques. Variable selection is an effective method to reduce the dimensionality but may discard some valuable information. This paper introduces Locally Linear Embedding (LLE), a local non-linear ...

2016
Cleber C. Melo-Filho Rafael F. Dantas Rodolpho C. Braga Bruno J. Neves Mario R. Senger Walter C. G. Valente Joaõ M. Rezende-Neto Willian T. Chaves Eugene N. Muratov Ross A. Paveley Nicholas Furnham Lee Kamentsky Anne E. Carpenter Floriano P. Silva-Junior Carolina H. Andrade

Schistosomiasis is a neglected tropical disease that affects millions of people worldwide. Thioredoxin glutathione reductase of Schistosoma mansoni (SmTGR) is a validated drug target that plays a crucial role in the redox homeostasis of the parasite. We report the discovery of new chemical scaffolds against S. mansoni using a combi-QSAR approach followed by virtual screening of a commercial dat...

Journal: :Journal of chemical information and computer sciences 2003
Subhash C. Basak Krishnan Balasubramanian Brian D. Gute Denise R. Mills Anna Gorczynska Szczepan Roszak

A hierarchical quantitative structure-activity relationship (HiQSAR) approach was used to estimate toxicity and genetic toxicity for a set of 55 halocarbons using computed chemodescriptors. The descriptors consisted of topostructural (TS), topochemical (TC), geometrical, semiempirical (AM1) quantum chemical, and ab initio (STO-3G, 6-31G(d), 6-311G, 6-311G(d), and aug-cc-pVTZ) quantum chemical i...

2016
Patric Schyman Ruifeng Liu Anders Wallqvist

Permeability glycoprotein (Pgp) is an essential membrane-bound transporter that efficiently extracts compounds from a cell. As such, it is a critical determinant of the pharmacokinetic properties of drugs. Multidrug resistance in cancer is often associated with overexpression of Pgp, which increases the efflux of chemotherapeutic agents from the cell. This, in turn, may prevent an effective tre...

2011
Changdev G. Gadhe

Holographic quantitative structure-activity relationships (HQSAR) is a useful tool to correlates structures with their biological activities. HQSAR is a two dimensional (2D) QSAR methodology, which generates QSAR equations through 2D fingerprint and correlates it with biological activity. Here, we report a 2D-QSAR model for a series of fifty-one 3,4dihydroxychalcones derivatives utilizing HQSAR...

2005
A. K. Dubickas A. A. Petrauskas

All the quantitative structure-activity relationships (QSAR) which so far have been practically observed can be simple interpreted within the framework of kinetic formalism. Based on the assumption that the drug action can be modeled by the steady-state kinetic scheme which includes only reactions of the f'trst order, and the rate constants of all the elementary reactions can be formally descri...

Journal: :Journal of chemical information and modeling 2016
Alex M. Clark Krishna Dole Sean Ekins

Bayesian models constructed from structure-derived fingerprints have been a popular and useful method for drug discovery research when applied to bioactivity measurements that can be effectively classified as active or inactive. The results can be used to rank candidate structures according to their probability of activity, and this ranking benefits from the high degree of interpretability when...

2012
Feng Zhu Zhe Shi Chu Qin Lin Tao Xin Liu Feng Xu Li Zhang Yang Song Xianghui Liu Jing-Xian Zhang Bu-Cong Han Peng Zhang Yuzong Chen

Knowledge and investigation of therapeutic targets (responsible for drug efficacy) and the targeted drugs facilitate target and drug discovery and validation. Therapeutic Target Database (TTD, http://bidd.nus.edu.sg/group/ttd/ttd.asp) has been developed to provide comprehensive information about efficacy targets and the corresponding approved, clinical trial and investigative drugs. Since its l...

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