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QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives
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Author(s): Andrey A. Toropov (IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Italy), Alla P. Toropova (IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Italy), Emilio Benfenati (IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Italy), Orazio Nicolotti (Università degli Studi di Bari “Aldo Moro”, Italy), Angelo Carotti (Università degli Studi di Bari “Aldo Moro”, Italy), Karel Nesmerak (Charles University in Prague, Czech Republic), Aleksandar M. Veselinović (University of Niš, Serbia), Jovana B. Veselinović (University of Niš, Serbia), Pablo R. Duchowicz (Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), Argentina), Daniel Bacelo (Universidad de Belgrano, Argentina), Eduardo A. Castro (Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), Argentina), Bakhtiyor F. Rasulev (Jackson State University, USA), Danuta Leszczynska (Jackson State University, USA)and Jerzy Leszczynski (Jackson State University, USA)
Copyright: 2017
Pages: 27
Source title:
Pharmaceutical Sciences: Breakthroughs in Research and Practice
Source Author(s)/Editor(s): Information Resources Management Association (USA)
DOI: 10.4018/978-1-5225-1762-7.ch036
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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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