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   Articles with "qsar" as a keyword



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3D‐QSAR and scaffold hopping based designing of benzo[d]ox‐azol‐2(3H)‐one and 2‐oxazolo[4,5‐b]pyridin‐2(3H)‐one derivatives as selective aldehyde dehydrogenase 1A1 inhibitors: Synthesis and biological evaluation

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recommendations! Published in 2022 at "Archiv der Pharmazie"

DOI: 10.1002/ardp.202200108

Abstract: Aldehyde dehydrogenase 1 (ALDH1A1), an oxidoreductase class of enzymes, is overexpressed in various types of cancer cell lines and is the major cause of resistance to the Food and Drug Administration (FDA)‐approved drug, cyclophosphamide (CP).… read more here.

Keywords: oxazolo pyridin; one oxazolo; qsar; pyridin one ... See more keywords
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Mixtures of QSAR models: Learning application domains of pK a predicto rs

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recommendations! Published in 2020 at "Journal of Chemometrics"

DOI: 10.1002/cem.3223

Abstract: Quantitative structure‐activity relationship models (QSAR models) predict the physical properties or biological effects based on physicochemical properties or molecular descriptors of chemical structures. Our work focuses on the construction of optimal linear and nonlinear weighted… read more here.

Keywords: qsar models; qsar model; application; qsar ... See more keywords
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Web‐4D‐QSAR: A web‐based application to generate 4D‐QSAR descriptors

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recommendations! Published in 2018 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.25166

Abstract: A web‐based application is developed to generate 4D‐QSAR descriptors using the LQTA‐QSAR methodology, based on molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package. The LQTAGrid module calculates the intermolecular interaction energies… read more here.

Keywords: methodology; qsar descriptors; web based; qsar ... See more keywords
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Is conformation relevant for QSAR purposes? 2D Chemical representation in a 3D-QSAR perspective.

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recommendations! Published in 2022 at "Journal of computational chemistry"

DOI: 10.1002/jcc.26848

Abstract: Conformation has a key role in the mechanism of interaction between small molecules and biological receptors. However, encoding this type of information in molecular descriptors for the construction of robust quantitative structure-activity relationships (QSAR) models… read more here.

Keywords: purposes chemical; qsar purposes; conformation; conformation relevant ... See more keywords
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QSAR studies of new pyrido[3,4-b]indole derivatives as inhibitors of colon and pancreatic cancer cell proliferation

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recommendations! Published in 2018 at "Medicinal Chemistry Research"

DOI: 10.1007/s00044-018-2250-5

Abstract: We have discovered a new class of pyrido[b]bindole derivatives that show potent and broad spectrum anticancer activity with IC50 values down to submicromolar levels. Structure–activity relationship data acquired with the compounds as antiproliferative agents against… read more here.

Keywords: pancreatic cancer; qsar; cancer cell; cell ... See more keywords
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QSAR Study of Angiotensin I-Converting Enzyme Inhibitory Peptides Using SVHEHS Descriptor and OSC-SVM

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recommendations! Published in 2017 at "International Journal of Peptide Research and Therapeutics"

DOI: 10.1007/s10989-017-9661-x

Abstract: In this paper, four models of quantitative structure–activity relationship (QSAR) for 84 angiotensin I-converting enzyme inhibitory (ACEI) dipeptides, 169 ACEI tripeptides and 15 ACEI tetrapeptides and the total 268 peptides were established, respectively. During every… read more here.

Keywords: descriptor; osc svm; converting enzyme; angiotensin converting ... See more keywords
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Pentachlorophenol molecule design with lower bioconcentration through 3D-QSAR associated with molecule docking

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recommendations! Published in 2017 at "Environmental Science and Pollution Research"

DOI: 10.1007/s11356-017-0129-5

Abstract: A three-dimensional quantitative structure activity relationship (3D-QSAR) model is built by using a comparative molecular similarity indices analysis (CoMSIA) technique with an experimentally determined logarithm of bioconcentration factors (logBCFs) for 36 phenols in fish. Meanwhile,… read more here.

Keywords: modified pcp; molecule; bioconcentration; new modified ... See more keywords
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Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis.

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recommendations! Published in 2019 at "Aquatic toxicology"

DOI: 10.1016/j.aquatox.2019.05.011

Abstract: Organic compounds (OCs) constitute an enormously large class of highly persistent and toxic chemicals widely used for various purposes throughout the world. Their increased detection in water bodies, mainly sewage treatment plants via industrial discharge,… read more here.

Keywords: developed models; qsar models; organic compounds; qsar modeling ... See more keywords
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Application of combined QSAR-ICE models in calculation of hazardous concentrations for linear alkylbenzene sulfonate.

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recommendations! Published in 2022 at "Chemosphere"

DOI: 10.1016/j.chemosphere.2022.134400

Abstract: Linear alkylbenzene sulfonate (LAS) is a widely used anionic surfactant that exists as a mixture of various homologous structures in water environment. In the calculation of hazardous concentrations of LAS, cross-taxonomies toxicity estimation was often… read more here.

Keywords: ice models; alkylbenzene sulfonate; qsar ice; linear alkylbenzene ... See more keywords
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3D-QSAR studies on indole and 7-azoindole derivatives as ROCK-2 inhibitors: An integrative computational approach

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recommendations! Published in 2017 at "Computational biology and chemistry"

DOI: 10.1016/j.compbiolchem.2017.10.005

Abstract: Rho Kinases (ROCK) has been found to regulate a wide range of fundamental cell functions such as contraction, motility, proliferation, and apoptosis. Recent experiments have defined new functions of ROCKs in cells, including centrosome positioning… read more here.

Keywords: indole azoindole; qsar; azoindole derivatives; studies indole ... See more keywords
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Design, 3D QSAR modeling and docking of TGF-β type I inhibitors to target cancer

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recommendations! Published in 2018 at "Computational biology and chemistry"

DOI: 10.1016/j.compbiolchem.2018.07.011

Abstract: Transforming growth factor-β (TGF-β) family members plays a vital role in regulating hormonal function, bone formation, tissue remodeling, and erythropoiesis, cell growth and apoptosis. TGF-β super-family members mediate signal transduction via serine/threonine kinase receptors located… read more here.

Keywords: tgf type; type inhibitors; qsar; cancer ... See more keywords