Results 11 to 20 of about 75,103 (257)
ChemTastesDB: A curated database of molecular tastants
Food Chemistry: Molecular Sciences, 2022 The purpose of this work is the creation of a chemical database named ChemTastesDB that includes both organic and inorganic tastants. The creation, curation pipeline and the main features of the database are described in detail.
Cristian Rojas +5 more
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Dehydroacetic Acid-Phenylhydrazone as a Potential Inhibitor for Wild-Type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2021 Despite several studies towards anti-HIV therapy, HIV infections remain a challenge due to the resistivity of developed drugs. The emergence of new HIV-1 PR mutations has led to the drug resistance of the available FDA-approved drugs and lower activity ...
Collins Ugochukwu Ibeji +7 more
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Journal of Big Data, 2021 Background New dipeptidyl peptidase-4 (DPP-4) inhibitors need to be developed to be used as agents with low adverse effects for the treatment of type 2 diabetes mellitus. This study aims to build quantitative structure-activity relationship (QSAR) models
Alhadi Bustamam +6 more
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QSAR and Molecular Docking Studies on Non-Imidazole-Based Histamine H3 Receptor Antagonists [PDF]
Pharmaceutical Sciences, 2020 Background: In the recent years, histamine H3 receptor (H3R) has been receiving increasing attention in pharmacotherapy of neurological disorders.
Maryam Hamzeh-Mivehroud +2 more
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Use of the R-group descriptor for alignment-free QSAR [PDF]
, 2005 An R-group descriptor characterises the distribution of some atom-based property, such as elemental type or partial atomic charge, at increasing numbers of bonds distant from the point of substitution on a parent ring system. Application of Partial Least
Gedeck, P. +4 more
core +1 more source
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
doaj +1 more source
Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies [PDF]
, 2019 © 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters.
Almerico, Anna Maria +5 more
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Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]
, 2018 The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria +2 more
core +2 more sources
The EVA spectral descriptor [PDF]
, 2000 The EVA descriptor is derived from fundamental IR- and Raman range molecular vibrational frequencies. EVA is sensitive to 3D structure but has an advantage over field-based 3D-QSAR methods inasmuch as it is invariant to both translation and rotation of ...
Turner, D.B., Willett, P.
core +1 more source
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
doaj +1 more source