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Quasi-SMILES-Based QSPR/QSAR Modeling
Quantitative structure–property/activity relationships (QSPRs/QSARs) have been used to predict the physicochemical property and biological...
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Fundamentals of Mathematical Modeling of Chemicals Through QSPR/QSAR
The evolution of mathematical chemistry in its applications to establish the quantitative structure–property/activity relationships (QSPRs/QSARs)...
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On Complementary Approaches of Assessing the Predictive Potential of QSPR/QSAR Models
This chapter covers an overview of recent studies performed to improve the statistical tools to assess and compare different QSPR/QSAR models. The...
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QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry...
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Molecular Descriptors in QSPR/QSAR Modeling
Molecular descriptorsMolecular descriptors are mathematical representation of a molecule obtained by a well-specified algorithm applied to a defined...
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SMILES and Quasi-SMILES Descriptors in QSAR/QSPR Modeling of Diverse Materials Properties in Safety and Environment Application
A brief summary of QSAR/QSPR methodology, together with an explanation of the approach using SMILES and quasi-SMILES descriptorsQuasi-SMILES...
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Simplex representation of molecular structure as universal QSAR/QSPR tool
We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex...
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Applications of Flexible Molecular Descriptors in the QSPR–QSAR Study of Heterocyclic Drugs
Various formulations of optimal descriptors introduced by different authors during the last 10 years are discussed for the special case of...
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Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations
Quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship (QSPR) models predict biological activity and...
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Employing Quasi-SMILES Notation in Development of Nano-QSPR Models for Nanofluids
Nowadays, variant strategies are proposed and evaluated to find the best scenario for upgrading the high-accurate QSAR/QSPR modeling, particularly on...
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A new approach for simultaneous calculation of pIC50 and logP through QSAR/QSPR modeling on anthracycline derivatives: a comparable study
In an overview, the relationships between activity, property, and chemical structure of the anthracycline derivatives, as topoisomerase II enzyme...
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Closing Remarks
This monograph presents a new approach to quantum chemically based quantitative structure-to-activity/property (QSAR/QSPR) relationships. The key for...
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MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling
QSAR models capable of predicting biological, toxicity, and pharmacokinetic properties were widely used to search lead bioactive molecules in...
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Application of SMILES to Cheminformatics and Generation of Optimum SMILES Descriptors Using CORAL Software
This chapter uses a simplified molecular input-line entry system (SMILES) to solve diverse problems in science, technology, and medicine. SMILES can...
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The system of self-consistent QSPR-models for refractive index of polymers
Quantitative structure–property/activity relationships (QSPRs/QSARs) are a component of modern natural science. The system of self-consistent models...
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QSPR models for n-octanol/water partition coefficient and enthalpy of vaporization using CDFT and information theory-based descriptors
The quantitative structure-property relationship (QSPR) technique is used to gauge the n-octanol/water partition coefficient (log K OW ) and enthalpy...
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The CORAL Software as a Tool to Develop Models for Nanomaterials’ Endpoints
This chapter discusses the evolution of the so-called quasi-SMILES. The traditional simplified molecular-input line-entry system (SMILES) is a string...
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QSAR Models for Predicting ERPG Toxicity Index of Aliphatic Compounds
AbstractAs the awareness of the impact of toxic chemicals on human health continues to grow, research on toxicity indicators has gained increasing...
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The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models
The ability of accurate predictions of biological response (biological activity/property/toxicity) of a given chemical makes the quantitative...
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On topological indices of Molnupiravir and its QSPR modelling with some other antiviral drugs to treat COVID-19 patients
The global pandemic caused by the novel virus SARS-CoV-2 (Severe Acute Respiratory Syndrome CoronaVirus 2), also known as COVID-19, is now a serious...
