Results 21 to 30 of about 29,861 (222)
Clean Technologies, 2020 Pharmaceuticals in waters represent a worldwide problem of today. Advanced oxidation processes (AOPs) are being researched for elimination of the ecological hazard.
Melanie Voigt +6 more
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A QSTR-Based Expert System to Predict Sweetness of Molecules
Frontiers in Chemistry, 2017 This work describes a novel approach based on advanced molecular similarity to predict the sweetness of chemicals. The proposed Quantitative Structure-Taste Relationship (QSTR) model is an expert system developed keeping in mind the five principles ...
Cristian Rojas +7 more
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In-silico modeling of inhibitory activity and toxicity of some indole derivatives towards designing highly potent dengue virus serotype 2 NS4B inhibitors. [PDF]
Journal of Chemistry Letters, 2022 The global prevalence of dengue virus (DENV) infection has become a source of great concern to humanity. As such, infection, if left untreated, could progress to a life-threatening stage called dengue hemorrhagic fever or dengue shock syndrome.
Samuel Adawara +3 more
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Acidity of HOCN, HSCN, HNCO, HNCS: A treatment from the viewpoint of ab initio approach [PDF]
Journal of the Serbian Chemical Society, 2005 The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d) RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels.
Pankratov Alexei N., Khmelev Sergei S.
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Theoretical Investigation and Design of Novel Cephalosporin Based Inhibitors of a DD-carboxypeptidase Enzyme of Salmonella typhimurium [PDF]
Journal of Chemistry Letters, 2023 The rising mortality and morbidity associated with Salmonella typhimurium induced salmonellosis aggravated by the emergence of multi-drug resistant strains of this pathogenic bacterium has made continuous search for novel antibiotics a necessity.
Ameji John +3 more
doaj +1 more source
Contemporary Oncology, 2020 The phosphoinositide 3-kinase (PI3K) pathway is an important regulator of cell proliferation and metabolism. PI3K activation initiates a signal transduction cascade, of which the major effectors are the kinases AKT and mTOR.
Ilham Kandoussi +4 more
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Molecules, 2015 Herpes simplex virus infections have been described in the medical literature for centuries, yet the the drugs available nowadays for therapy are largely ineffective and low oral bioavailability plays an important role on the inefficacy of the treatments.
Juliana F. R. Mello +10 more
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Frontiers in Bioscience-Landmark, 2022 Background: Staphylococcus aureus bacterial infections are still a serious health care problem. Therefore, the development of new drugs for these infections is a constant requirement. Quantitative structure–activity relationship (QSAR) methods can assist
Karel Nesměrák +2 more
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QSAR workbench: automating QSAR modeling to drive compound design [PDF]
Journal of Computer-Aided Molecular Design, 2013 We describe the QSAR Workbench, a system for the building and analysis of QSAR models. The system is built around the Pipeline Pilot workflow tool and provides access to a variety of model building algorithms for both continuous and categorical data. Traditionally models are built on a one by one basis and fully exploring the model space of algorithms ...
Richard Cox +4 more
openaire +3 more sources
Фармакокинетика и Фармакодинамика, 2019 Predict of anxiolytic activity and affinity for the translocator protein (TSPO), compounds in the 1-arylpyrrolo[1,2-a]pyrazine-3-carboxamide series by QSAR (Quantitative structure-activity relationship) and molecular docking was carried out.
N. M. Baraboshkin +2 more
doaj +1 more source