QSPR/QSAR analysis using SMILES and ...
Toropova, Alla P.

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  • QSPR/QSAR analysis using SMILES and quasi-SMILES
  • 紀錄類型: 書目-電子資源 : Monograph/item
    正題名/作者: QSPR/QSAR analysis using SMILES and quasi-SMILES/ edited by Alla P. Toropova, Andrey A. Toropov.
    其他作者: Toropova, Alla P.
    出版者: Cham :Springer International Publishing : : 2023.,
    面頁冊數: xviii, 467 p. :ill. (some col.), digital ;24 cm.
    內容註: 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.
    Contained By: Springer Nature eBook
    標題: Computational chemistry. -
    電子資源: https://doi.org/10.1007/978-3-031-28401-4
    ISBN: 9783031284014
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