From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides [PDF]
, 2009 Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which two types of ...
A. Hellman +5 more
core +2 more sources
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
Toxics, 2023 Oral reference dose (RfD) is a key parameter for deriving the human health ambient water quality criteria (AWQC) for non-carcinogenic substances. In this study, a non-experimental approach was used to calculate the RfD values, which explore the potential
Shu-Hui Men +6 more
doaj +1 more source
Graph theoretical representation of atomic asymmetry and molecular chirality of benzenoids in two-dimensional space. [PDF]
PLoS ONE, 2014 In order to explore atomic asymmetry and molecular chirality in 2D space, benzenoids composed of 3 to 11 hexagons in 2D space were enumerated in our laboratory.
Tanfeng Zhao +3 more
doaj +1 more source
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
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
Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor
Zeitschrift für Naturforschung A, 1985 The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α), where OV and NOV represent the overlapping and, respectively, the ...
I. Motoc +3 more
openaire +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
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