نتایج جستجو برای: qsar molecular docking

تعداد نتایج: 645530  

Journal: :Toxicology and applied pharmacology 2014
Regina Politi Ivan Rusyn Alexander Tropsha

The thyroid hormone receptor (THR) is an important member of the nuclear receptor family that can be activated by endocrine disrupting chemicals (EDC). Quantitative Structure-Activity Relationship (QSAR) models have been developed to facilitate the prioritization of THR-mediated EDC for the experimental validation. The largest database of binding affinities available at the time of the study fo...

Journal: :Journal of computational biophysics and chemistry 2022

This study explored a series of reported 5-lipoxygenase-activating protein (FLAP) inhibitors to understand their structural requirements and identify potential new inhibitor scaffolds through automated unbiased procedures. Docking studies have revealed that binding affinity can be influenced by several key interactions with Phe114 Lys116 from chain B Val21, Phe25, His28 Lys29 C in the FLAP-bind...

2015
Shaopeng Wei Zhiqin Ji

A series of novel N-acylated benzimidazolone derivatives, were synthesized from 4-aminobenzoic acid, and their antifungal activities against Botrytis cinerea were evaluated by spore germination assay. Preliminary results indicated that most of the benzimidazolone derivatives had inhibitory effect on spore germination, among which 6-carboxylate substituted derivatives were more effective than it...

Journal: :Journal of chemical information and modeling 2013
Denis Fourches Eugene N. Muratov Feng Ding Nikolay V. Dokholyan Alexander Tropsha

We report on the prediction accuracy of ligand-based (2D QSAR) and structure-based (MedusaDock) methods used both independently and in consensus for ranking the congeneric series of ligands binding to three protein targets (UK, ERK2, and CHK1) from the CSAR 2011 benchmark exercise. An ensemble of predictive QSAR models was developed using known binders of these three targets extracted from the ...

2011
Arnold Emerson

The Acquired Immunodeficiency Syndrome (AIDS) is one the most fatal disorders for which there have been no complete or successful chemotherapy yet. The pandemic spread of this disease has prompted an unprecedented scientific clinical effort to understand and propagate ways to combat it. Quantitative Structure–Activity Relationship (QSAR) study has been reportedly used to study topological indic...

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