Results 21 to 30 of about 4,005,619 (318)

Machine learning models for rat multigeneration reproductive toxicity prediction

Frontiers in Pharmacology, 2022
Reproductive toxicity is one of the prominent endpoints in the risk assessment of environmental and industrial chemicals. Due to the complexity of the reproductive system, traditional reproductive toxicity testing in animals, especially guideline ...
Jie Liu, Wenjing Guo, Fan Dong, Jason Aungst, Suzanne Fitzpatrick, Tucker A. Patterson, Huixiao Hong   +6 more
doaj   +1 more source

On symmetric division deg index of unicyclic graphs and bicyclic graphs with given matching number

AIMS Mathematics, 2021
Nowadays, it is an important task to find extremal values on any molecular descriptor with respect to different graph parameters. In a molecular graph, the vertices represent the atoms and the edges represent the chemical bonds in the terms of graph ...
Xiaoling Sun, Yubin Gao, Jianwei Du
doaj   +1 more source

QSAR-QSIIR-based prediction of bioconcentration factor using machine learning and preliminary application

Environment International, 2023
Bioconcentration factor (BCF) is one of the important parameters for developing human health ambient water quality criteria (HHAWQC) for chemical pollutants. Traditional experimental method to obtain BCF is time-consuming and costly.
Jia-Yun Xu, Kun Wang, Shu-Hui Men, Yang Yang, Quan Zhou, Zhen-Guang Yan   +5 more
doaj   +1 more source

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Journal of Cheminformatics, 2020
Graph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown that GNN could yield more promising results than traditional descriptor-based methods.
Dejun Jiang, Zhenxing Wu, Chang-Yu Hsieh, Guangyong Chen, B. Liao, Zhe Wang, Chao Shen, Dongsheng Cao, Jian Wu, Tingjun Hou   +9 more
semanticscholar   +1 more source

Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface [PDF]

Journal of the Serbian Chemical Society, 2015
A quantitative structure - property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area,
Olariu Tudor, Vlaia Vicenţiu, Ciubotariu Ciprian, Dragoş Dan, Ciubotariu Dan, Mracec Mircea   +5 more
doaj   +1 more source

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

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

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

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

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