Titlebook: QSPR/QSAR Analysis Using SMILES and Quasi-SMILES; Alla P. Toropova,Andrey A. Toropov Book 2023 The Editor(s) (if applicable) and The Autho

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QSPR Models for Prediction of Redox Potentials Using Optimal Descriptorsos and cons of QSPR models for the prediction of redox potentials using optimal descriptors calculated with the SMILES as well as using the so-called hybrid descriptors calculated with considering SMILES and molecular graphs of atomic orbitals.

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Application of SMILES to Cheminformatics and Generation of Optimum SMILES Descriptors Using CORAL Soe useful to model quantitative structure–property/activity relationships (QSPRs/QSARs). The evolution of the applications of SMILES and the evolution of SMILES descriptors are discussed. The construction of so-called optimal descriptors based on SMILES using the CORAL software is described. These op

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All SMILES Variational Autoencoder for Molecular Property Prediction and Optimizationar properties, thereby revolutionizing the pharmaceuticals and materials industries. However, these VAEs are hindered by the non-unique nature of SMILES strings and the computational cost of graph convolutions. To efficiently pass messages along all paths through the molecular graph, we encode multi

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SMILES-Based Bioactivity Descriptors to Model the Anti-dengue Virus Activity: A Case StudyAR models. As a case study, we examined the development of 2D-QSAR models based on a dataset containing 77 compounds with inhibitory activity reported in a DENV2ProHeLa assay, which is basically a cell-based assay that estimates the Dengivirus-2 (DENV-2) protease inhibitory potential within cellular

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QSPR Models for Prediction of Redox Potentials Using Optimal Descriptorsnt of a given chemical species, it is also useful for predicting various other properties of the species. In the chapter, we review and discuss the pros and cons of QSPR models for the prediction of redox potentials using optimal descriptors calculated with the SMILES as well as using the so-called

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Building Up QSPR for Polymers Endpoints by Using SMILES-Based Optimal Descriptorsas a mathematical function of monomer structure represented by a simplified molecular input line-entry system (SMILES). The suitability of so-called hybrid optimal descriptors in QSPR analysis of polymer systems is suggested and discussed. QSPR models for glass transition temperature and refractive