Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus [PDF]
, 2018 Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against ...
Andrew V Stachulski +17 more
core +1 more source
Chemistry Proceedings, 2021 This study describes the development of a quantitative structure–property relationship to predict the retention indices of volatile and semi-volatile compounds identified in Arabica coffee samples from different geographical origins.
Cristian Rojas +4 more
doaj +1 more source
On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations [PDF]
, 2009 International audienceThis work presents a new approach to predict thermal stability of nitroaromatic compounds based on quantum chemical calculations and on quantitative structure-property relationship (QSPR) methods.
Adamo, Carlo +3 more
core +3 more sources
Evaluation of the availability and applicability of computational approaches in the safety assessment of nanomaterials: Final report of the Nanocomput project [PDF]
, 2017 This is the final report of the Nanocomput project, the main aims of which were to review the current status of computational methods that are potentially useful for predicting the properties of engineered nanomaterials, and to assess their applicability
ASCHBERGER KARIN +9 more
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Empirical analysis of the integration activity of business structures in the regions of Russia [PDF]
, 2015 The article investigates the integration activity of business structures in the regions of Russia. A wide variety of approaches to study the problems and prospects of economic integration and the current dispute on the role of integration processes in ...
Karelina, M. G.
core +4 more sources
Enhanced Graph Isomorphism Network for Molecular ADMET Properties Prediction
IEEE Access, 2020 The evaluation of absorption, distribution, metabolism, exclusion, and toxicity (ADMET) properties plays a key role in a variety of domains including industrial chemicals, agrochemicals, cosmetics, environmental science, food chemistry, and particularly ...
Yuzhong Peng +5 more
doaj +1 more source
Computation of Vertex-Based Topological Descriptors of Organometallic Monolayers of TM3C12S12
Journal of Mathematics, 2021 Topological descriptors are mathematical values related to chemical structures which are associated with different physicochemical properties. The use of topological descriptors has a great contribution in the field of quantitative structure-property ...
Dalal Alrowaili +6 more
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MI-NODES multiscale models of metabolic reactions, brain connectome, ecological, epidemic, world trade, and legal-social networks [PDF]
, 2015 [Abstract] Complex systems and networks appear in almost all areas of reality. We find then from proteins residue networks to Protein Interaction Networks (PINs). Chemical reactions form Metabolic Reactions Networks (MRNs) in living beings or Atmospheric
Duardo-Sánchez, Aliuska +2 more
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QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +3 more
core +2 more sources
Artificial Neural Network and Support Vector Regression Applied in Quantitative Structure-property Relationship Modelling of Solubility of Solid Solutes in Supercritical CO2 [PDF]
Kemija u Industriji, 2020 In this study, the solubility of 145 solid solutes in supercritical CO2 (scCO2) was correlated using computational intelligence techniques based on Quantitative Structure-Property Relationship (QSPR) models.
Mohammed Moussaoui +3 more
doaj +1 more source