Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions

Chemosphere ◽  
2014 ◽  
Vol 104 ◽  
pp. 262-264 ◽  
Author(s):  
Andrey A. Toropov ◽  
Alla P. Toropova
Author(s):  
Andrey A. Toropov ◽  
Alla P. Toropova ◽  
Emilio Benfenati ◽  
Orazio Nicolotti ◽  
Angelo Carotti ◽  
...  

In this chapter, the methodology of building up quantitative structure—property/activity relationships (QSPRs/QSARs)—by means of the CORAL software is described. The Monte Carlo method is the basis of this approach. Simplified Molecular Input-Line Entry System (SMILES) is used as the representation of the molecular structure. The conversion of SMILES into the molecular graph is available for QSPR/QSAR analysis using the CORAL software. The model for an endpoint is a mathematical function of the correlation weights for various features of the molecular structure. Hybrid models that are based on features extracted from both SMILES and a graph also can be built up by the CORAL software. The conceptually new ideas collected and revealed through the CORAL software are: (1) any QSPR/QSAR model is a random event; and (2) optimal descriptor can be a translator of eclectic information into an endpoint prediction.


2017 ◽  
pp. 929-955
Author(s):  
Andrey A. Toropov ◽  
Alla P. Toropova ◽  
Emilio Benfenati ◽  
Orazio Nicolotti ◽  
Angelo Carotti ◽  
...  

In this chapter, the methodology of building up quantitative structure—property/activity relationships (QSPRs/QSARs)—by means of the CORAL software is described. The Monte Carlo method is the basis of this approach. Simplified Molecular Input-Line Entry System (SMILES) is used as the representation of the molecular structure. The conversion of SMILES into the molecular graph is available for QSPR/QSAR analysis using the CORAL software. The model for an endpoint is a mathematical function of the correlation weights for various features of the molecular structure. Hybrid models that are based on features extracted from both SMILES and a graph also can be built up by the CORAL software. The conceptually new ideas collected and revealed through the CORAL software are: (1) any QSPR/QSAR model is a random event; and (2) optimal descriptor can be a translator of eclectic information into an endpoint prediction.


1989 ◽  
Vol 32 (3) ◽  
pp. 681-687 ◽  
Author(s):  
C. Formby ◽  
B. Albritton ◽  
I. M. Rivera

We describe preliminary attempts to fit a mathematical function to the slow-component eye velocity (SCV) over the time course of caloric-induced nystagmus. Initially, we consider a Weibull equation with three parameters. These parameters are estimated by a least-squares procedure to fit digitized SCV data. We present examples of SCV data and fitted curves to show how adjustments in the parameters of the model affect the fitted curve. The best fitting parameters are presented for curves fit to 120 warm caloric responses. The fitting parameters and the efficacy of the fitted curves are compared before and after the SCV data were smoothed to reduce response variability. We also consider a more flexible four-parameter Weibull equation that, for 98% of the smoothed caloric responses, yields fits that describe the data more precisely than a line through the mean. Finally, we consider advantages and problems in fitting the Weibull function to caloric data.


2021 ◽  
Vol 11 (1) ◽  
pp. 617-623
Author(s):  
Adam Sowiński ◽  
Tomasz Szczepański ◽  
Grzegorz Koralewski

Abstract This article presents the results of measurements of the braking efficiency of vehicles adapted to be operated by drivers with motor dysfunctions. In such cars, the braking system is extended with an adaptive device that allows braking with the upper limb. This device applies pressure to the original brake in the car. The braking force and thus its efficiency depend on the mechanical ratio in the adapting device. In addition, braking performance depends on the sensitivity of the car’s original braking system and the maximum force that a disabled person can exert on the handbrake lever. Such a person may have limited power in the upper limbs. The force exerted by the driver can also be influenced by the position of the driver’s seat in relation to the handbrake lever. This article describes the research aimed at understanding the influence of the above-mentioned factors on the car braking performance. As a part of the analysis of the test results, a mathematical function was proposed that allows a parametric description of the braking efficiency index on the basis of data on the braking system, adaptation device, driver’s motor limitations, and the position of the driver’s seat. The information presented in this article can be used for the preliminary selection of adaptive devices to the needs of a given driver with a disability and to the vehicle construction.


Polymers ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1178
Author(s):  
Aggelos Koutsomichalis ◽  
Thomas Kalampoukas ◽  
Dionysios E. Mouzakis

The purpose of this study was to manufacture hybrid composites from fabrics with superior ballistic performance, and to analyze their viscoelastic and mechanical response. Therefore, composites in hybrid lay-up modes were manufactured from Vectran, Kevlar and aluminum fiber-woven fabrics through a vacuum assisted resin transfer molding. The specimens were consequently analyzed using static three-point bending, as well as by dynamic mechanical analysis (DMA). Apart from DMA, time–temperature superposition (TTS) analysis was performed by all available models. It was possible to study the intrinsic viscoelastic behavior of hybrid ballistic laminates, with TTS analysis gained from creep testing. A polynomic mathematical function was proposed to provide a high accuracy for TTS curves, when shifting out of the linearity regimes is required. The usual Williams–Landel–Ferry and Arrhenius models proved not useful in order to describe and model the shift factors of the acquired curves. In terms of static results, the highly nonlinear stress–strain curve of both composites was obvious, whereas the differential mechanism of failure in relation to stress absorption, at each stage of deformation, was studied. SEM fractography revealed that hybrid specimens with Kevlar plies are prone to tensile side failure, whereas the hybrid specimens with Vectran plies exhibited high performance on the tensile side of the specimens in three-point bending, leading to compressive failure owing to the high stress retained at higher strains after the maximum bending strength was reached.


2020 ◽  
Vol 12 (8) ◽  
pp. 3236
Author(s):  
Gan Wan ◽  
Gang Kou ◽  
Tie Li ◽  
Feng Xiao ◽  
Yang Chen

Due to the popularization of the concept of “new retailing”, we study a new commercial model named O2O (online-to-offline), which is a good combination model of a direct channel and a traditional retail channel. We analyze an O2O supply chain in which manufacturers are responsible for making green products and selling them through both online and offline channels. The retailer is responsible for all online and offline channels’ orders, and the manufacturer gives the retailer a fixed fee. We construct a mathematical function model and analyze the greenness and pricing strategies of centralized and decentralized settings through the retailer Stackelberg game model. Due to the effects of the double marginalization of supply chain members, we adopt a simple contract to coordinate the green supply chain. The paper’s contributions are that we obtain pricing and greening strategies by taking the cooperation of offline channels and online channels into consideration under the O2O green supply chain environment.


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