QSPR QSAR Analysis Using SMILES and Quasi SMILES is popular PDF and ePub book, written by Alla P. Toropova in 2023-06-10, it is a fantastic choice for those who relish reading online the Science genre. Let's immerse ourselves in this engaging Science book by exploring the summary and details provided below. Remember, QSPR QSAR Analysis Using SMILES and Quasi SMILES can be Read Online from any device for your convenience.
QSPR QSAR Analysis Using SMILES and Quasi SMILES Book PDF Summary
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 reflect molecular features and codes of experimental conditions. SMILES and quasi-SMILES serve as a basis to develop QSPR/QSAR as well Nano-QSPR/QSAR via the Monte Carlo calculation that provides the so-called optimal descriptors for QSPR/QSAR models. The book presents a reliable technology for developing Nano-QSPR/QSAR while it also includes the description of the algorithms of the Monte Carlo optimization. It discusses the theory and practice of the technique of variational authodecoders (VAEs) based on SMILES and analyses in detail the index of ideality of correlation (IIC) and the correlation intensity index (CII) which are new criteria for the predictive potential of the model. The mathematical apparatus used is simple so that students of relevant specializations can easily follow. This volume is a valuable contribution to the field and will be of great interest to developers of models of physicochemical properties and biological activity, chemical technologists, and toxicologists involved in the area of drug design.
Detail Book of QSPR QSAR Analysis Using SMILES and Quasi SMILES PDF
- Author : Alla P. Toropova
- Release : 10 June 2023
- Publisher : Springer Nature
- ISBN : 9783031284014
- Genre : Science
- Total Page : 470 pages
- Language : English
- PDF File Size : 14,9 Mb
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