Methodologies and Applications for Chemoinformatics and Chemical Engineering

Methodologies and Applications for Chemoinformatics and Chemical Engineering

Copyright: © 2013 |Pages: 500

ISBN13: 9781466640108|ISBN10: 1466640103|EISBN13: 9781466640115

DOI: 10.4018/978-1-4666-4010-8

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Haghi, A. K., editor. Methodologies and Applications for Chemoinformatics and Chemical Engineering. IGI Global, 2013. https://doi.org/10.4018/978-1-4666-4010-8

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Haghi, A. K. (Ed.). (2013). Methodologies and Applications for Chemoinformatics and Chemical Engineering. IGI Global. https://doi.org/10.4018/978-1-4666-4010-8

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Haghi, A. K., ed. Methodologies and Applications for Chemoinformatics and Chemical Engineering. Hershey, PA: IGI Global, 2013. https://doi.org/10.4018/978-1-4666-4010-8

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In recent years, significant advances have been made in the development of chemistry and computer science integration into the fields of biomedical and chemical engineering, applying quantum principles to practical, macro-world science.

Methodologies and Applications for Chemoinformatics and Chemical Engineering brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. This book is essential amongst chemists, engineers, and researchers in providing mutual communication between academics and industry professionals around the world.

Table of Contents

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Front Materials

Title Page

Copyright Page

Editorial Advisory Board

Preface

Chapters

Chapter 1

Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants (pages 1-10)

Jorge Gálvez, Miriam Parreño, Jordi Pla, Jaime Sanchez, María Gálvez-Llompart, Sergio Navarro, Ramón García-Domenech

In this paper, topological-mathematical models based on multilineal regression analysis have been built as a model of the degradability of 26 alkylphenols through the Chemical Oxygen Demand (COD) and Biochemical Oxigen Demand (BOD5)....

Chapter 2

Graph-Theoretical Indices based on Simple, General and Complete Graphs (pages 11-26)

Lionello Pogliani

Valence molecular connectivity indices are based on the concept of valence delta, d v, that can be derived from general chemical graphs or chemical pseudographs. A general graph or pseudograph has multiple edges and loops and can be...

Chapter 3

Modeling of Fluid Interaction Produced by Water Hammer (pages 27-39)

Kaveh Hariri Asli, Faig Bakhman Ogli Naghiyev, Soltan Ali Ogli Aliyev, Hoosein Hariri Asli

This paper compares the computational performance of two numerical methods for two models of Transient Flow. One model was defined by method of the Eulerian based expressed in a method of characteristics “MOC”, finite difference...

Chapter 4

Logistic vs. W-Lambert Information in Quantum Modeling of Enzyme Kinetics (pages 40-59)

Mihai V. Putz, Ana-Maria Putz

In this paper, the authors use the logistic temporal solution of the generalized Michaelis-Menten kinetics to provide a quantum basis for the tunnelling time and energy evaluations of Brownian enzymic reactions. The mono-substrate...

Chapter 5

Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds: A Quantitative-Structure-Toxicity-Relationship (QSTR) (pages 60-73)

Ashutosh Kumar Gupta, Arindam Chakraborty, Santanab Giri, Venkatesan Subramanian, Pratim Chattaraj

In this paper, quantitative–structure–toxicity–relationship (QSTR) models are developed for predicting the toxicity of halogen, sulfur and chlorinated aromatic compounds. Two sets of compounds, containing mainly halogen and sulfur...

Chapter 6

A Hybrid Approach Based on Self-Organizing Neural Networks and the K-Nearest Neighbors Method to Study Molecular Similarity (pages 74-95)

Abdelmalek Amine, Zakaria Elberrichi, Michel Simonet, Ali Rahmouni

The “Molecular Similarity Principle” states that structurally similar molecules tend to have similar properties—physicochemical and biological. The question then is how to define “structural similarity” algorithmically and confirm...

Chapter 7

Solvent Effect of Oxygen in the Thermolisys Decomposition of the Acetone Diperoxide (pages 96-101)

M. I. Profeta, J. R. Romero, L. A. C. Leiva, N. L. Jorge, M. E. Gomez Vara, E. A. Castro

In this paper, the kinetics of the thermal decomposition reaction of 3,3,6,6-tetramethyl-1,2,4,5 tetroxane (ACDP) is investigated in various oxygen solvents at different temperatures. Linear relationships are observed between the...

Chapter 8

Characterization of Polycyclic Aromatic Hydrocarbon Profiles by Multivariate Statistical Analysis (pages 102-116)

D. J. Marino, E. A. Castro, L. Massolo, A. Mueller, O. Herbarth, A. E. Ronco

In the present study, statistical methods based on multivariate analyses such as the Descriptive Discriminant Analysis (DDA) and Principal Component Analysis (PCA) were applied to determine relationships between particle sizes and...

Chapter 9

Using Chemical Structural Indicators for Periodic Classification of Local Anaesthetics (pages 117-137)

Francisco Torrens, Gloria Castellano

Algorithms for classification and taxonomy based on criteria as information entropy and its production are proposed. Some local anaesthetics, currently in use, are classified using five characteristic chemical properties of different...

Chapter 10

Exploring the Thermodynamic Aspects of Structure Formation During Wet-Spinning of Polyacrylonitrile Fibres (pages 138-154)

Shahram Arbab, A. Zeinolebadi, Parviz Noorpanah

Wet-spun polyacrylonitrile fibres are the main precursor for high strength carbon fibres. The properties of carbon fibres strongly depend on the structure of the precursor fibre. Polyacrylonitrile fibres were spun from solutions with...

Chapter 11

Correlation of the Drug Activities of Some Anti-Tubercular Chalcone Derivatives in Terms of the Quantum Mechanical Reactivity Descriptors (pages 155-168)

Tanmoy Chakraborty, Dulal C. Ghosh

Under the QSPR/QSAR paradigm, a comparative study is made of the known drug activity of as many as 15 anti-tubercular drugs vis-à-vis the computed quantum mechanical global reactivity descriptors like global hardness, global softness...

Chapter 12

Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4: A DFT Study (pages 169-179)

Alexei N. Pankratov, Nikolay A. Bychkov, Olga M. Tsivileva

Using the density functional theory method at the B3LYP/6-31G(d,p) level of theory, the formation of hydrogen-bonded complexes of L-cysteine with selenious and selenic acids has been studied. In both cases of selenium-containing...

Chapter 13

Theoretical Studies on the Structure and Spectroscopic Properties of 2,4-D (2,4-Diclorofenoxiacetic Acid) (pages 180-190)

María G. Andino, Mariela I. Profeta, Jorge M. Romero, Nelly L. Jorge, Eduardo A. Castro

The 2,4-dichlorophenoxyacetic acid (2,4-D) is applied to and recovered from the leaf surfaces of garden bean and corn plants. This paper examines the theoretical study of the 2,4-D IR and UV spectra as well as the determination of...

Chapter 14

Experimental-Theoretical Method for Defining Physical-Mechanical Properties of Polymer Materials with Regard to Change of Their Physical-Chemical Properties (pages 191-203)

Gabil G. Aliyev

In this paper, an experimental-theoretical method is suggested for defining physical-mechanical characteristics of polymer materials with regard to influence of corrosive liquid media. Experimental dependences of mechanical...

Chapter 15

Two-D Analysis of the Thermo-Mechanical Properties of ZrO2-Based Composites (pages 204-217)

Sedigheh Salehi, Vasyl Ryukhtin, Petr Lukas, Omer Van der Biest, Jef Vleugels

In this paper, a fast and efficient tool for predicting a set of physical and mechanical composite properties such as thermal expansion coefficients, thermal and electrical conductivity, stiffness, and thermal residual stress is...

Chapter 16

Wavy Motion of Viscous Bubbly Liquid in Tubes of Orthotropic Material (pages 218-227)

Rafael Yusif Amenzadeh, Akperli Reyhan Sayyad, Faig Bakhman Ogli Naghiyev

This article investigates the pulsating flow of a compressible two-phase bubble of viscous fluid contained in an elastic orthotropicle direct axis tube. In this work, one-dimensional linear equations have been used. It is assumed...

Chapter 17

Bundlet Model for Single-Wall Carbon Nanotubes, Nanocones and Nanohorns (pages 228-284)

Francisco Torrens, Gloria Castellano

This paper discusses the existence of single-wall carbon nanocones (SWNCs), especially nanohorns (SWNHs), in organic solvents in the form of clusters. A theory is developed based on a bundlet model describing their distribution...

Chapter 18

An Efficient Algorithm for Automating Classification of Chemical Reactions into Classes in Ugi’s Reaction Scheme (pages 285-296)

Sanjay Ram, Somnath Pal

There are two approaches for classification of chemical reactions: Model-Driven and Data-Driven. In this paper, the authors develop an efficient algorithm based on a model-driven approach developed by Ugi and co-workers for...

Chapter 19

Modelling Liquid Flow Through Carbon Nanotubes (pages 297-309)

Faig Bakhman Ogli Naghiyev

In this paper, the structure of a liquid and character of its flow in carbon nanotube is investigated. A review of the literature and the results of experiments show that the simulation of fluid flow for nanoscale systems should be...

Chapter 20

Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening (pages 310-321)

John D. Holliday, Peter Willett, Hua Xiang

Similarity searching is one of the most common methods for ligand-based virtual screening, and is normally carried out using the Tanimoto coefficient with binary fingerprints. However, a recent study has suggested that it may be less...

Chapter 21

Retrained Classification of Tyrosinase Inhibitors and “In Silico” Potency Estimation by Using Atom-Type Linear Indices: A Powerful Tool for Speed up the Discovery of Leads (pages 322-427)

In this paper, the authors present an effort to increase the applicability domain (AD) by means of retraining models using a database of 701 great dissimilar molecules presenting anti-tyrosinase activity and 728 drugs with other...

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