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QSPR/QSAR Analysis Using SMILES and Quasi-SMILES

This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure. In contrast to traditional SMILES, quasi-SMILES is a sequence of special symbols-codes that refl...

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Dades bibliogràfiques
Autor corporatiu: SpringerLink (Online service)
Altres autors: Toropova, Alla P. (Editor), Toropov, Andrey A. (Editor)
Format: Electrònic eBook
Idioma:anglès
Publicat: Cham : Springer International Publishing : Imprint: Springer, 2023.
Edició:1st ed. 2023.
Col·lecció:Challenges and Advances in Computational Chemistry and Physics, 33
Matèries:
Chemistry > Data processing.
Quantum physics.
Computer simulation.
Chemistry, Physical and theoretical.
Model theory.
Computational Chemistry.
Quantum Simulations.
Theoretical Chemistry.
Model Theory.
Accés en línia:https://doi.org/10.1007/978-3-031-28401-4
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Taula de continguts:
  • Part I - Theoretical conceptions
  • Fundamentals of mathematical modeling of chemicals through QSPR/QSAR
  • Molecular descriptors in QSPR/QSAR modeling
  • Application of SMILES to cheminformatics and generation of optimum SMILES descriptors using CORAL software
  • Part II - SMILES based descriptors
  • All SMILES Variational Autoencoder for Molecular Property Prediction and Optimization
  • SMILES based bioactivity descriptors to model the anti-Dengue virus activity: A case study
  • Part III - SMILES for QSPR/QSAR with optimal descriptors
  • QSPR models for prediction of redox potentials using optimal descriptors
  • Building up QSPR for polymers endpoints by using SMILES-based optimal descriptors
  • Part IV - Quasi-SMILES for QSPR/QSAR
  • Quasi-SMILES based QSPR/QSAR modeling
  • Quasi-SMILES Based Mathematical Model for the Prediction of Percolation Threshold for Conductive Polymer Composites
  • On the possibility to build up the QSAR model of different kinds of inhibitory activity for a large list of Human Intestinal Transporter using quasi-SMILES
  • Quasi-SMILES as a tool for peptide QSAR modelling
  • Part V - SMILES and quasi-SMILES for QSPR/QSAR
  • SMILES and quasi-SMILES descriptors in QSAR/QSPR modeling of diverse materials properties in safety and environment application
  • SMILES and quasi-SMILES in QSAR Modeling for Prediction of Physicochemical and Biochemical Properties
  • Part VI - Possible ways of nano-QSPR/nano-QSAR evolution
  • The CORAL software as a tool to develop models for nanomaterials’ endpoints
  • Employing Quasi-SMILES notation in development of nano-QSPR models for nanofluids
  • Part VII - Possible ways of QSPR/QSAR evolution in the future
  • On complementary approaches of assessing the predictive potential of QSPR/QSAR-models
  • CORAL: Predictions of Quality of Rice based on Retention index using a combination of Correlation intensity index and Consensus modelling.

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