Results 21 to 30 of about 74,344 (325)

Evaluation of the EVA Descriptor for QSAR Studies: 3. The use of a Genetic Algorithm to Search for Models with Enhanced Predictive Properties (EVA_GA) [PDF]

, 2000
The EVA structural descriptor, based upon calculated fundamental molecular vibrational frequencies, has proved to be an effective descriptor for both QSAR and database similarity calculations.
Turner, D.B., Willett, P.
core   +1 more source

Estimation of plasma protein binding of selected antipsychotics using computed molecular properties [PDF]

Archives of Biological Sciences, 2017
The plasma protein binding (PPB) data of twelve antipsychotics (aripiprazole, clozapine, olanzapine, quetiapine, risperidone, sertindole, ziprasidone, chlorpromazine, flupentixol, fluphenazine, haloperidol, zuclopenthixol) were estimated using computed ...
Berić Jelena D., Jelić Ratomir M., Nešić Dejan M., Trbojević-Stanković Jasna B., Odović Jadranka V.   +4 more
doaj   +1 more source

Quantitative Structure–Retention Relationship Analysis of Polycyclic Aromatic Compounds in Ultra-High Performance Chromatography

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, Alessandra Biancolillo, Angelo Antonio D’Archivio, Francesca Di Donato, Martina Foschi, Maria Anna Maggi, Claudia Quattrociocchi   +6 more
doaj   +1 more source

The Wiener polarity index of benzenoid systems and nanotubes [PDF]

, 2017
In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph.
Tratnik, Niko
core   +3 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, Gerbaud, Vincent, Korichi, Mourad, Meniai, A.-Hassan, Nacef, Saci, Talou, Thierry   +5 more
core   +2 more sources

Effect of Molecular Descriptors on the Development of Machine Learning Models for the Prediction of Yield Sooting Index. [PDF]

ACS Omega
Wang QD, Du L, Yao Q, Liang J, Wang BY, Zeng P, Xia ZX.   +6 more
europepmc   +2 more sources

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, Qingyou Zhang, Hailin Long, Lu Xu   +3 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., Hirons, L., Holliday, J.D., Jelfs, S.P., Willett, P.   +4 more
core   +1 more source

LEL-a Newly Designed Molecular Descriptor

, 2009
Dragan Stevanović, Aleksandar Ilić, Cristina Onişor, Mircea V. Diudea   +3 more
openalex   +4 more sources

The Application of Reference Dose Prediction Model to Human Health Water Quality Criteria and Risk Assessment

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, Xin Xie, Xin Zhao, Quan Zhou, Jing-Yi Chen, Cong-Ying Jiao, Zhen-Guang Yan   +6 more
doaj   +1 more source