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QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives

QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Orazio Nicolotti, Angelo Carotti, Karel Nesmerak, Aleksandar M. Veselinović, Jovana B. Veselinović, Pablo R. Duchowicz, Daniel Bacelo, Eduardo A. Castro, Bakhtiyor F. Rasulev, Danuta Leszczynska, Jerzy Leszczynski
Copyright: © 2015 |Pages: 26
ISBN13: 9781466681361|ISBN10: 1466681365|EISBN13: 9781466681378
DOI: 10.4018/978-1-4666-8136-1.ch015
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MLA

Toropov, Andrey A., et al. "QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives." Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment, edited by Kunal Roy, IGI Global, 2015, pp. 560-585. https://doi.org/10.4018/978-1-4666-8136-1.ch015

APA

Toropov, A. A., Toropova, A. P., Benfenati, E., Nicolotti, O., Carotti, A., Nesmerak, K., Veselinović, A. M., Veselinović, J. B., Duchowicz, P. R., Bacelo, D., Castro, E. A., Rasulev, B. F., Leszczynska, D., & Leszczynski, J. (2015). QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives. In K. Roy (Ed.), Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment (pp. 560-585). IGI Global. https://doi.org/10.4018/978-1-4666-8136-1.ch015

Chicago

Toropov, Andrey A., et al. "QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives." In Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment, edited by Kunal Roy, 560-585. Hershey, PA: IGI Global, 2015. https://doi.org/10.4018/978-1-4666-8136-1.ch015

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Abstract

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.

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