Overview
- Overviews the simplifying molecular input-line entry system (SMILES)
- Presents a fresh extending of space for model design
- Features contributions from leading experts in the field
Part of the book series: Challenges and Advances in Computational Chemistry and Physics (COCH, volume 33)
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Keywords
Table of contents (17 chapters)
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Theoretical Conceptions
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SMILES Based Descriptors
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SMILES for QSPR/QSAR with Optimal Descriptors
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Quasi-SMILES for QSPR/QSAR
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SMILES and Quasi-SMILES for QSPR/QSAR
Editors and Affiliations
About the editors
Andrey A. Toropov is a researcher from Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy. His research activity is dedicated to quantitative structure-property/activity relationships (QSPRs/QSARs). He is co-author of about 360 papers in international journals devoted to QSPR/QSAR analysis. He is the developer of CORAL software that is applied to building up QSPR/QSAR models for different endpoints. His current activity is dedicated to developing the system of quasi-SMILES as input data for the CORAL software (http://www.insilico.eu/coral). It can become a new approach for building up QSPR/QSAR for polymers, peptides, and nanomaterials.
Bibliographic Information
Book Title: QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
Editors: Alla P. Toropova, Andrey A. Toropov
Series Title: Challenges and Advances in Computational Chemistry and Physics
DOI: https://doi.org/10.1007/978-3-031-28401-4
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG 2023
Hardcover ISBN: 978-3-031-28400-7Published: 11 June 2023
Softcover ISBN: 978-3-031-28403-8Published: 11 June 2024
eBook ISBN: 978-3-031-28401-4Published: 10 June 2023
Series ISSN: 2542-4491
Series E-ISSN: 2542-4483
Edition Number: 1
Number of Pages: XVIII, 467
Number of Illustrations: 32 b/w illustrations, 51 illustrations in colour
Topics: Computer Applications in Chemistry, Quantum Physics, Theoretical and Computational Chemistry, Mathematical Logic and Foundations