نتایج جستجو برای: quantitative structureactivity relationship

تعداد نتایج: 845554  

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...

Journal: :Journal of computer-aided molecular design 2016
Gregory Sliwoski Jeffrey L. Mendenhall Jens Meiler

Quantitative structure-activity relationship (QSAR) is a branch of computer aided drug discovery that relates chemical structures to biological activity. Two well established and related QSAR descriptors are two- and three-dimensional autocorrelation (2DA and 3DA). These descriptors encode the relative position of atoms or atom properties by calculating the separation between atom pairs in term...

2015
Cynthia Selassie Rajeshwar P. Verma

The quantitative structure activity relationship paradigm provides an excellent avenue for investigating ligand–receptor interactions in medicinal chemistry/toxicology. Lateral validation of models formulated using this approach allows for a cohesive understanding of the mechanistic underpinnings of a specific class of related molecules. The diverse biological activities of substituted phenols ...

2007
James L. Melville Jonathan D. Hirst

BACKGROUND The topological maximum cross correlation (TMACC) descriptors are alignment-independent 2D descriptors for the derivation of QSARs. TMACC descriptors are generated using atomic properties determined by molecular topology. Previous validation (J Chem Inf Model 2007, 47: 626-634) of the TMACC descriptor suggests it is competitive with the current state of the art. RESULTS Here, we il...

Journal: :Journal of pharmaceutical sciences 2002
Christopher A Lipinski

This commentary describes two simple procedures using commercially available software packages that greatly facilitate the creation of and replication of data sets intended for quantitative structure activity relationship (QSAR) and quantitative structure property relationship (QSPR) studies. Used properly, the procedures allow the capture of individual chemical structures from the Chemical Abs...

2009
Soumya Srivastava S K Srivastava

A quantitative structure activity relationship (QSAR) study on tetrasubstituted pyrazoles as high affinity ligands for the estrogen receptor (both ERα and ERβ subtypes) have been performed using various combinations of hydrophobic (MlogP), steric (MR) and electronic (Xeq) descriptors. The regression analysis of the data has shown better results in multiparametric regressions upon introduction o...

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