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. Veselinovic, Jovana B. Veselinovic, Pablo R. Duchowicz, Daniel E. Bacelo, Eduardo A. Castro, Bakhtiyor F. Rasulev, Danuta Leszczynska, Jerzy Leszczynski

Research output: Chapter in Book/Report/Conference proceedingChapter

12 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationQuantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment
PublisherIGI Global
Pages560-585
Number of pages26
ISBN (Print)9781466681378, 9781466681361
DOIs
Publication statusPublished - Feb 28 2015

Fingerprint

Quantitative Structure-Activity Relationship
Software
Molecular structure
Molecular Structure
Monte Carlo methods
Monte Carlo Method
Weights and Measures

ASJC Scopus subject areas

  • Engineering(all)
  • Chemical Engineering(all)
  • Medicine(all)
  • Pharmacology, Toxicology and Pharmaceutics(all)

Cite this

Toropov, A. A., Toropova, A. P., Benfenati, E., Nicolotti, O., Carotti, A., Nesmerak, K., ... Leszczynski, J. (2015). 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 (pp. 560-585). IGI Global. https://doi.org/10.4018/978-1-4666-8136-1.ch015

QSPR/QSAR analyses by means of the CORAL software : Results, challenges, perspectives. / Toropov, Andrey A.; Toropova, Alla P.; Benfenati, Emilio; Nicolotti, Orazio; Carotti, Angelo; Nesmerak, Karel; Veselinovic, Aleksandar M.; Veselinovic, Jovana B.; Duchowicz, Pablo R.; Bacelo, Daniel E.; Castro, Eduardo A.; Rasulev, Bakhtiyor F.; Leszczynska, Danuta; Leszczynski, Jerzy.

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. IGI Global, 2015. p. 560-585.

Research output: Chapter in Book/Report/Conference proceedingChapter

Toropov, AA, Toropova, AP, Benfenati, E, Nicolotti, O, Carotti, A, Nesmerak, K, Veselinovic, AM, Veselinovic, JB, Duchowicz, PR, Bacelo, DE, Castro, EA, Rasulev, BF, Leszczynska, D & Leszczynski, J 2015, 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. IGI Global, pp. 560-585. https://doi.org/10.4018/978-1-4666-8136-1.ch015
Toropov AA, Toropova AP, Benfenati E, Nicolotti O, Carotti A, Nesmerak K 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. IGI Global. 2015. p. 560-585 https://doi.org/10.4018/978-1-4666-8136-1.ch015
Toropov, Andrey A. ; Toropova, Alla P. ; Benfenati, Emilio ; Nicolotti, Orazio ; Carotti, Angelo ; Nesmerak, Karel ; Veselinovic, Aleksandar M. ; Veselinovic, Jovana B. ; Duchowicz, Pablo R. ; Bacelo, Daniel E. ; Castro, Eduardo A. ; Rasulev, Bakhtiyor F. ; Leszczynska, Danuta ; Leszczynski, Jerzy. / QSPR/QSAR analyses by means of the CORAL software : Results, challenges, perspectives. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. IGI Global, 2015. pp. 560-585
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