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Springer QSPR/QSAR Analysis Using SMILES and Quasi-SMILES Book

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Description

Explore modern computational chemistry with this specialized volume from Springer. This text provides a comprehensive overview of recent approaches for conducting QSPR/QSAR analysis. By utilizing the Simplifying Molecular Input-Line Entry System (SMILES) to represent molecular structures, researchers can access more efficient ways to model chemical properties. The book introduces the concept of quasi-SMILES, a sequence of special symbol-codes that reflect molecular features alongside experimental conditions. This distinction from traditional SMILES offers new ways to approach molecular representation. Readers will learn how both SMILES and quasi-SMILES serve as the foundation for developing QSPR/QSAR and Nano-QSPR/QSAR models. Through the application of Monte Carlo calculations, the text explains how to identify optimal descriptors for these models. This volume serves as a reliable resource for those working in computational chemistry and physics, providing the technical framework needed to advance molecular modeling and descriptor development.

Key Features

Covers recent approaches for carrying out QSPR/QSAR analysis using SMILES molecular structure representation.

Introduces quasi-SMILES technology which uses special symbol-codes to reflect molecular features and experimental conditions.

Provides a foundation for developing both standard QSPR/QSAR and Nano-QSPR/QSAR models.

Explains the use of Monte Carlo calculations to find optimal descriptors for chemical modeling.

Part of the Challenges and Advances in Computational Chemistry and Physics series by Springer.

Product Specifications

Format
paperback
Domain
Amazon UK
Release Date
11 June 2024
Listed Since
12 June 2024

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