QSPR/QSAR Analysis Using SMILES and Quasi-SMILES [E-Book] / edited by Alla P. Toropova, Andrey A. Toropov.
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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Full text |
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Personal Name(s): | Toropov, Andrey A., editor |
Toropova, Alla P., editor | |
Edition: |
1st edition 2023. |
Imprint: |
Cham :
Springer,
2023
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Physical Description: |
XVIII, 467 pages 83 illustrations, 51 illustrations in color (online resource) |
Note: |
englisch |
ISBN: |
9783031284014 |
DOI: |
10.1007/978-3-031-28401-4 |
Series Title: |
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Challenges and Advances in Computational Chemistry and Physics ;
33 |
Subject (LOC): |
- 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.