Results 11 to 20 of about 1,051,632 (234)
3D-QSAR-based design, synthesis and biological evaluation of 2,4-disubstituted quinoline derivatives as antimalarial agents [PDF]
, 2023 2,4-Disubstituted quinoline derivatives were designed based on a 3D-QSAR study, synthesized and evaluated for antimalarial activity. A large dataset of 178 quinoline derivatives was used to perform a 3D-QSAR study using CoMFA and CoMSIA models.
S. Bhati (16914802) +5 more
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3D-QSAR-Based Molecular Design to Discover Ultrahigh Active N‑Phenylpyrazoles as Insecticide Candidates [PDF]
, 2023 Three-dimensional quantitative structure–activity relationship (3D-QSAR) is one of the most important and effective tools to direct molecular design in new pesticide development.
Xia Ji (4101514) +9 more
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A QSAR Study for Antileishmanial 2-Phenyl-2,3-dihydrobenzofurans †
Molecules, 2023 Leishmaniasis, a parasitic disease that represents a threat to the life of millions of people around the globe, is currently lacking effective treatments.
Freddy A. Bernal, Thomas J. Schmidt
doaj +1 more source
Journal of Computer-Aided Molecular Design, 2010 The average error of pIC50 prediction reported for 140 structures in make-and-test applications of topomer CoMFA by four discovery organizations is 0.5. This remarkable accuracy can be understood to result from a topomer pose's goal of generating field differences only at lattice intersections adjacent to intended structural change.
openaire +2 more sources
Development of 2D and 3D QSAR models of pyrazole derivatives as acetylcholine esterase inhibitors [PDF]
Journal of the Serbian Chemical SocietyThe drugs that are the most useful in all stages of Alzheimer’s disease (AD) are acetylcholinesterase (AChE) inhibitors. The objectives of this work are to generate various QSAR models for such drugs and to select a robust predictive models from the ...
Mishra Puja +6 more
doaj +1 more source
Frontiers in Chemistry, 2022 Licorice flavonoids (LCFs) are natural flavonoids isolated from Glycyrrhiza which are known to have anti-melanoma activities in vitro. However, the molecular mechanism of LCF anti-melanoma has not been fully understood.
Yi Hu +13 more
doaj +1 more source
Molecular Modeling and Receptor-Dependent (RD) 3D-QSAR Approach to a Set of Antituberculosis Derivatives [PDF]
, 2015 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)In this study, receptor-dependent (RD) 3D-QSAR models were built for a set of thirty-seven isoniazid derivatives bound to the enoyl-acp reductase from M.
Ferreira, MMC, Pasqualoto, KFM
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FABP4 inhibitors 3D-QSAR model and isosteric replacement of BMS309403 datasets
Data in Brief, 2019 The data have been obtained from FABP4 inhibitor molecules previously published. The 120 compounds were used to build a 3D-QSAR model. The development of the QSAR model has been undertaken with the use of Forge software using the PM3 optimized structure ...
Giuseppe Floresta +5 more
doaj +1 more source
Mixed-model QSAR at the glucocorticoid and liver X receptors [PDF]
, 2009 The presence of hormonally active compounds in the biosphere has become a worldwide environmental concern, and measures such as policy acts and regulations try to address the problem, both in Europe and in the United States.
Spreafico, Morena
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3D-QSAR and docking studies of arylmethylamine-based DPP IV inhibitors
Acta Pharmaceutica Sinica B, 2012 The present work was focused on the study of the three-dimensional (3D) structural requirements for the highly potent bioactivity of dipeptidyl peptidase (DPP) IV's inhibitor. At first, molecular dynamic and mechanic (MD/MM) simulations were performed to
Chaoyi Jiang +3 more
doaj +1 more source