Chemoinformatics Theory Practice Products

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Chemoinformatics: Theory, Practice, & Products

Barry A. Bunin,Brian Siesel,Guillermo Morales,Jürgen Bajorath
Chemoinformatics Theory Practice Products Book PDF

Author : Barry A. Bunin,Brian Siesel,Guillermo Morales,Jürgen Bajorath
Publisher : Springer Science & Business Media
Page : 303 pages
File Size : 52,7 Mb
Release : 2006-11-23
Category : Science
ISBN : 9781402050015

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Chemoinformatics: Theory, Practice, & Products by Barry A. Bunin,Brian Siesel,Guillermo Morales,Jürgen Bajorath Pdf

Chemoinformatics is the use of information technology in the acquisition, analysis and management of data and information relating to chemical compounds and their properties. The purpose of this book is to provide computational scientists, medicinal chemists and biologists with complete practical information and underlying theory relating to modern Chemoinformatics and related drug discovery informatics technologies. This is an essential handbook for determining the right Chemoinformatics method or technology to use.

Foodinformatics

Karina Martinez-Mayorga,José Luis Medina-Franco
Foodinformatics Book PDF

Author : Karina Martinez-Mayorga,José Luis Medina-Franco
Publisher : Springer
Page : 258 pages
File Size : 47,5 Mb
Release : 2014-11-21
Category : Technology & Engineering
ISBN : 9783319102269

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Foodinformatics by Karina Martinez-Mayorga,José Luis Medina-Franco Pdf

The explosion in the generation of information parallels the explosion of computational resources. The use of computers to collect, store and manipulate chemical information is at the heart of chemoinformatics. These methodologies, whose main target thus far has been the pharmaceutical field, are general and can be applied to other types of chemical data sets, such as those containing food chemicals. While the use of chemical information methodologies to address food-related challenges is still in its infancy, interest is growing and will continue to do so as the methods prove useful, particularly for providing practical solutions to food industry challenges. Foodinformatics gives an overview of basic concepts, applications, tools and perspectives of the emerging field of foodinformatics. The book is an important addition to the literature and will be of interest of food chemists, nutritionists, informaticians and scientists of related fields. About the Editors Karina Martínez-Mayorga, Instituto de Química, UNAM, Mexico City, México and Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL, USA José Luis Medina-Franco, Instituto de Química, UNAM, México City, México, and Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL, USA

Chemoinformatics Approaches to Virtual Screening

Alexandre Varnek,Alex Tropsha
Chemoinformatics Approaches to Virtual Screening Book PDF

Author : Alexandre Varnek,Alex Tropsha
Publisher : Royal Society of Chemistry
Page : 356 pages
File Size : 42,9 Mb
Release : 2008
Category : Computers
ISBN : 9780854041442

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Chemoinformatics Approaches to Virtual Screening by Alexandre Varnek,Alex Tropsha Pdf

Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening. Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term "virtual screening" is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds. Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.

Drug Transporters Volume 2

Dr Glynis Nicholls ,Dr Kuresh Youdim
Drug Transporters Volume 2 Book PDF

Author : Dr Glynis Nicholls ,Dr Kuresh Youdim
Publisher : Royal Society of Chemistry
Page : 270 pages
File Size : 50,9 Mb
Release : 2016
Category : Medical
ISBN : 9781782628668

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Drug Transporters Volume 2 by Dr Glynis Nicholls ,Dr Kuresh Youdim Pdf

Understanding and quantifying the effects of membrane transporters within the human body is essential for modulating drug safety and drug efficacy. The first volume comprehensively reviewed current knowledge and techniques in the transporter sciences and their relations to drug metabolism and pharmacokinetics. In this second volume on Drug Transporters, emphasis is placed on emerging sciences and technologies, highlighting potential areas for future advances within the drug transporter field. The topics covered in both volumes ensure that all relevant aspects of transporters are described across the drug development process, from in silico models and preclinical tools through to the potential impact of transporters in the clinic. Contributions are included from expert leaders in the field, at-the-bench industrial scientists, renowned academics and international regulators. Case studies and emerging developments are highlighted, together with the merits and limitations of the available methods and tools, and extensive references to reviews on specific in-depth topics are also included for those wishing to pursue their knowledge further. As such, this text serves as an essential handbook of information for postgraduate students, academics, industrial scientists and regulators who wish to understand the role of transporters in absorption, distribution, metabolism, and excretion processes. In addition, it is also a useful reference tool on the models and calculations necessary to predict their effect on human pharmacokinetics and pharmacodynamics.

Practical Chemoinformatics

Muthukumarasamy Karthikeyan,Renu Vyas
Practical Chemoinformatics Book PDF

Author : Muthukumarasamy Karthikeyan,Renu Vyas
Publisher : Springer
Page : 546 pages
File Size : 53,7 Mb
Release : 2014-05-06
Category : Science
ISBN : 9788132217800

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Practical Chemoinformatics by Muthukumarasamy Karthikeyan,Renu Vyas Pdf

Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences. This book is a product of several years of experience and passion for the subject written in a simple lucid style to attract the interest of the student community who wish to master chemoinformatics as a career. The topics chosen cover the entire spectrum of chemoinformatics activities (methods, data and tools). The algorithms, open source databases, tutorials supporting theory using standard datasets, guidelines, questions and do it yourself exercises will make it valuable to the academic research community. At the same time every chapter devotes a section on development of new software tools relevant for the growing pharmaceutical, fine chemicals and life sciences industry. The book is intended to assist beginners to hone their skills and also constitute an interesting reading for the experts.

Molecular Physical Chemistry for Engineering Applications

Florin Emilian Daneș,Silvia Daneș,Valeria Petrescu,Eleonora-Mihaela Ungureanu
Molecular Physical Chemistry for Engineering Applications Book PDF

Author : Florin Emilian Daneș,Silvia Daneș,Valeria Petrescu,Eleonora-Mihaela Ungureanu
Publisher : Springer Nature
Page : 383 pages
File Size : 51,6 Mb
Release : 2021-07-06
Category : Science
ISBN : 9783030638962

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Molecular Physical Chemistry for Engineering Applications by Florin Emilian Daneș,Silvia Daneș,Valeria Petrescu,Eleonora-Mihaela Ungureanu Pdf

This textbook introduces the molecular side of physical chemistry. It offers students and practitioners a new approach to the subject by presenting numerous applications and solved problems that illustrate the concepts introduced for varied and complex technical situations. The book offers a balance between theory, tools, and practical applications. The text aims to be a practical manual for solving engineering problems in industries where processes depend on the chemical composition and physical properties of matter. The book is organized into three main topics: (I) the molecular structure of matter, (II) molecular models in thermodynamics, and (III) transport phenomena and mechanisms. Part I presents methods of analysis of the molecular behavior in a given system, while the following parts use these methods to study the equilibrium states of a material system and to analyze the processes that can take place when the system is in a state of non-equilibrium, in particular the transport phenomena. Molecular Physical Chemistry for Engineering Applications is designed for upper-level undergraduate and graduate courses in physical chemistry for engineers, applied physical chemistry, transport phenomena, colloidal chemistry, and transport/transfer processes. The book will also be a valuable reference guide for engineers, technicians, and scientists working in industry. Offers modeling techniques and tools for solving exercises and practical cases; Provides solutions and conclusions so students can follow results more closely; Step-by-step problem solving enables students to understand how to approach complex issues.

Development of Therapeutic Agents Handbook

Shayne Cox Gad
Development of Therapeutic Agents Handbook Book PDF

Author : Shayne Cox Gad
Publisher : John Wiley & Sons
Page : 1943 pages
File Size : 45,5 Mb
Release : 2011-10-24
Category : Medical
ISBN : 9781118077115

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Development of Therapeutic Agents Handbook by Shayne Cox Gad Pdf

A comprehensive look at current drug discovery and development methods—and the roadmap for the future Providing both understanding and guidance in characterizing potential drugs and their production and synthesis, Development of Therapeutic Agents Handbook gives professionals a basic tool to facilitate research and development within this challenging process. This comprehensive text brings together, in one resource, a compendium of concepts, approaches, methodologies, and limitations that need to be considered in the formulation of therapeutic agents across a range of therapeutic fields. Both a reference and a call to action for the pharmaceutical industry, Development of Therapeutic Agents Handbook examines recent innovations taking shape in the various medical disciplines involved in drug discovery, and shows why these advances need to be embraced universally among researchers to improve their solution strategies. Additional subject matter includes: Extensive coverage and in-depth look into novel treatments and therapeutics Discussion of hot topics like new drugs and nutraceuticals, the discovery and development of vaccines, cancer therapeutics, and market overviews Coverage of therapeutic drug development for specific disease areas, such as cardiology, oncology, breast cancer, and kidney diseases As research in biology, chemistry, medicine, and technology rapidly progresses, it is becoming increasingly important for medical researchers to maintain an up-to-date knowledge base of emerging trends directing promising new therapies. Development of Therapeutic Agents Handbook serves this purpose, acting as both a one-stop reference rich in valid science, and a tool to carve out new pathways in the pursuit of bringing safer and more effective drugs to the marketplace.

Human-Computer Systems Interaction

Zdzisław S. Hippe,Juliusz L. Kulikowski,Teresa Mroczek
Human Computer Systems Interaction Book PDF

Author : Zdzisław S. Hippe,Juliusz L. Kulikowski,Teresa Mroczek
Publisher : Springer
Page : 199 pages
File Size : 40,7 Mb
Release : 2017-08-18
Category : Technology & Engineering
ISBN : 9783319621203

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Human-Computer Systems Interaction by Zdzisław S. Hippe,Juliusz L. Kulikowski,Teresa Mroczek Pdf

This book presents a fascinating, state-of-the-art collection of papers on the recent advances in human-computer systems interaction (H-CSI). It offers a detailed description of the status quo in the H-CSI field and also provides a solid base for further development and research in the area. The content is divided into three parts: I. Aid systems for disabled people; II. Decision-making support systems; and III. Information and communication systems. It is intended for a wide audience of readers who are not necessarily experts in computer science, machine learning or knowledge engineering, but are interested in human-computer systems interaction, and the combination of general and specific papers offers readers deeper insights than might be gleaned from research papers or talks at conferences. It touches on all the current hot topics in the field of H-CSI.

Issues and Challenges in Artificial Intelligence

Zdzisław S. Hippe,Juliusz L. Kulikowski,Teresa Mroczek,Jerzy Wtorek
Issues and Challenges in Artificial Intelligence Book PDF

Author : Zdzisław S. Hippe,Juliusz L. Kulikowski,Teresa Mroczek,Jerzy Wtorek
Publisher : Springer
Page : 182 pages
File Size : 55,6 Mb
Release : 2014-06-03
Category : Technology & Engineering
ISBN : 9783319068831

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Issues and Challenges in Artificial Intelligence by Zdzisław S. Hippe,Juliusz L. Kulikowski,Teresa Mroczek,Jerzy Wtorek Pdf

The importance of human-computer system interaction problems is increasing due to the growing expectations of users on general computer systems capabilities in human work and life facilitation. Users expect system which is not only a passive tool in human hands but rather an active partner equipped with a sort of artificial intelligence, having access to large information resources, being able to adapt its behavior to the human requirements and to collaborate with the human users. This book collects examples of recent human-computer system solutions. The content of the book is divided into three parts. Part I is devoted to detection, recognition and reasoning in different circumstances and applications. Problems associated with data modeling, acquisition and mining are presented by papers collected in part II and part III is devoted to Optimization.

Handbook of Chemoinformatics Algorithms

Jean-Loup Faulon,Andreas Bender
Handbook of Chemoinformatics Algorithms Book PDF

Author : Jean-Loup Faulon,Andreas Bender
Publisher : CRC Press
Page : 454 pages
File Size : 54,6 Mb
Release : 2010-04-21
Category : Science
ISBN : 142008299X

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Handbook of Chemoinformatics Algorithms by Jean-Loup Faulon,Andreas Bender Pdf

Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.After a historical persp

[Chemoinformatics of Natural Products, Volume 1+2]

Anonim
Chemoinformatics of Natural Products Volume 1 2 Book PDF

Author : Anonim
Publisher : de Gruyter
Page : 128 pages
File Size : 47,9 Mb
Release : 2020-12-17
Category : Electronic
ISBN : 3110672146

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[Chemoinformatics of Natural Products, Volume 1+2] by Anonim Pdf

Vol. 1 of Chemoinformatics of Natural Products presents an overview of natural products chemistry, discussing the chemical space of naturally occurring compounds, followed by an overview of computational methods.

Tutorials in Chemoinformatics

Alexandre Varnek
Tutorials in Chemoinformatics Book PDF

Author : Alexandre Varnek
Publisher : John Wiley & Sons
Page : 488 pages
File Size : 54,9 Mb
Release : 2017-06-22
Category : Science
ISBN : 9781119137986

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Tutorials in Chemoinformatics by Alexandre Varnek Pdf

30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.

Chemoinformatics

Thomas Engel,Johann Gasteiger
Chemoinformatics Book PDF

Author : Thomas Engel,Johann Gasteiger
Publisher : John Wiley & Sons
Page : 611 pages
File Size : 55,7 Mb
Release : 2018-12-10
Category : Science
ISBN : 9783527331093

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Chemoinformatics by Thomas Engel,Johann Gasteiger Pdf

Von den Grundlagen zu Methoden - dieses Fachbuch, übersichtlich und didaktisch klar gegliedert, ist eine maßgebliche Handreichung mit allem Wissenswerten und Erläuterungen der Tools in diesem Fachgebiet.

Chemoinformatics in Drug Discovery

Tudor I. Oprea
Chemoinformatics in Drug Discovery Book PDF

Author : Tudor I. Oprea
Publisher : John Wiley & Sons
Page : 515 pages
File Size : 46,5 Mb
Release : 2006-03-06
Category : Science
ISBN : 9783527604203

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Chemoinformatics in Drug Discovery by Tudor I. Oprea Pdf

This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.

Applied Chemoinformatics

Thomas Engel,Johann Gasteiger
Applied Chemoinformatics Book PDF

Author : Thomas Engel,Johann Gasteiger
Publisher : John Wiley & Sons
Page : 660 pages
File Size : 48,7 Mb
Release : 2018-06-05
Category : Science
ISBN : 9783527342013

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Applied Chemoinformatics by Thomas Engel,Johann Gasteiger Pdf

Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.