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QSPR/QSAR Analysis Using SMILES and Quasi-SMILES

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Cover of 'QSPR/QSAR Analysis Using SMILES and Quasi-SMILES'

Table of Contents

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    Book Overview
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    Chapter 1 Fundamentals of Mathematical Modeling of Chemicals Through QSPR/QSAR
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    Chapter 2 Molecular Descriptors in QSPR/QSAR Modeling
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    Chapter 3 Application of SMILES to Cheminformatics and Generation of Optimum SMILES Descriptors Using CORAL Software
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    Chapter 4 All SMILES Variational Autoencoder for Molecular Property Prediction and Optimization
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    Chapter 5 SMILES-Based Bioactivity Descriptors to Model the Anti-dengue Virus Activity: A Case Study
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    Chapter 6 QSPR Models for Prediction of Redox Potentials Using Optimal Descriptors
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    Chapter 7 Building Up QSPR for Polymers Endpoints by Using SMILES-Based Optimal Descriptors
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    Chapter 8 Quasi-SMILES-Based QSPR/QSAR Modeling
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    Chapter 9 Quasi-SMILES-Based Mathematical Model for the Prediction of Percolation Threshold for Conductive Polymer Composites
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    Chapter 10 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
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    Chapter 11 Quasi-SMILES as a Tool for Peptide QSAR Modelling
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    Chapter 12 SMILES and Quasi-SMILES Descriptors in QSAR/QSPR Modeling of Diverse Materials Properties in Safety and Environment Application
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    Chapter 13 SMILES and Quasi-SMILES in QSAR Modeling for Prediction of Physicochemical and Biochemical Properties
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    Chapter 14 The CORAL Software as a Tool to Develop Models for Nanomaterials’ Endpoints
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    Chapter 15 Employing Quasi-SMILES Notation in Development of Nano-QSPR Models for Nanofluids
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    Chapter 16 On Complementary Approaches of Assessing the Predictive Potential of QSPR/QSAR Models
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    Chapter 17 CORAL: Predictions of Quality of Rice Based on Retention Index Using a Combination of Correlation Intensity Index and Consensus Modelling
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Title
QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
Published by
Springer International Publishing, June 2023
DOI 10.1007/978-3-031-28401-4
ISBNs
978-3-03-128400-7, 978-3-03-128401-4
Editors

Toropova, Alla P., Toropov, Andrey A.

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