Computer Aided Aroma Design. II. Quantitative structure-odour relationship [PDF]
, 2008 Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Floquet, Pascal +5 more
core +2 more sources
Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors [PDF]
Genomics & Informatics, 2013 The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors.
Hyun Keun Chee, S. June Oh
doaj +1 more source
Small Molecular Drug Screening Based on Clinical Therapeutic Effect
Molecules, 2022 Virtual screening can significantly save experimental time and costs for early drug discovery. Drug multi-classification can speed up virtual screening and quickly predict the most likely class for a drug.
Cai Zhong +4 more
doaj +1 more source
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
COMPUTER MODELING AS ONE OF CONTEMPORARY METHODS OF FORECASTING IN PHARMACEUTICAL TECHNOLOGY
Фармация и фармакология (Пятигорск), 2015 The work presents researches devoted to the forecasting of compatibility of additive and drug substances with a method of computer modeling for its use in composition elaboration and technology of transdermal therapeutic systems.
S. O. Losenkova +3 more
doaj +1 more source
An investigation into inter- and intragenomic variations of graphic genomic signatures [PDF]
, 2015 We provide, on an extensive dataset and using several different distances, confirmation of the hypothesis that CGR patterns are preserved along a genomic DNA sequence, and are different for DNA sequences originating from genomes of different species ...
Karamichalis, Rallis +3 more
core +3 more sources
Molecules, 2023 A comparative quantitative structure–retention relationship (QSRR) study was carried out to predict the retention time of polycyclic aromatic hydrocarbons (PAHs) using molecular descriptors. The molecular descriptors were generated by the software Dragon
Fabrizio Ruggieri +6 more
doaj +1 more source
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
Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity
Hittite Journal of Science and Engineering, 2020 Semi-empirical calculations were employed to understand the effects of introducing promoters such as molybdenum (Mo) and tungsten (W) on chromium (III) oxide catalyst for the dehydrogenation of propane into propylene.
Oyegoke Toyese +3 more
doaj +1 more source
Clustering files of chemical structures using the Szekely-Rizzo generalization of Ward's method [PDF]
, 2009 Ward's method is extensively used for clustering chemical structures represented by 2D fingerprints. This paper compares Ward clusterings of 14 datasets (containing between 278 and 4332 molecules) with those obtained using the Szekely–Rizzo clustering ...
Bureau, R. +3 more
core +1 more source