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Tutorials In Chemoinformatics

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Tutorials In Chemoinformatics

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Author : Alexandre Varnek
language : en
Publisher: John Wiley & Sons
Release Date : 2017-06-14

Tutorials In Chemoinformatics written by Alexandre Varnek and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-06-14 with Science categories.

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.

Tutorials In Chemoinformatics

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Author : Alexandre Varnek
language : en
Publisher: John Wiley & Sons
Release Date : 2017-08-14

Chemoinformatics For Drug Discovery

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Author : Jürgen Bajorath
language : en
Publisher: John Wiley & Sons
Release Date : 2013-09-25

Chemoinformatics For Drug Discovery written by Jürgen Bajorath and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-09-25 with Science categories.

Chemoinformatics strategies to improve drug discovery results With contributions from leading researchers in academia and the pharmaceutical industry as well as experts from the software industry, this book explains how chemoinformatics enhances drug discovery and pharmaceutical research efforts, describing what works and what doesn't. Strong emphasis is put on tested and proven practical applications, with plenty of case studies detailing the development and implementation of chemoinformatics methods to support successful drug discovery efforts. Many of these case studies depict groundbreaking collaborations between academia and the pharmaceutical industry. Chemoinformatics for Drug Discovery is logically organized, offering readers a solid base in methods and models and advancing to drug discovery applications and the design of chemoinformatics infrastructures. The book features 15 chapters, including: What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models Exploration of structure-activity relationships and transfer of key elements in lead optimization Collaborations between academia and pharma Applications of chemoinformatics in pharmaceutical research experiences at large international pharmaceutical companies Lessons learned from 30 years of developing successful integrated chemoinformatic systems Throughout the book, the authors present chemoinformatics strategies and methods that have been proven to work in pharmaceutical research, offering insights culled from their own investigations. Each chapter is extensively referenced with citations to original research reports and reviews. Integrating chemistry, computer science, and drug discovery, Chemoinformatics for Drug Discovery encapsulates the field as it stands today and opens the door to further advances.

Practical Chemoinformatics

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Author : Muthukumarasamy Karthikeyan
language : en
Publisher:
Release Date : 2014-05-31

Practical Chemoinformatics written by Muthukumarasamy Karthikeyan and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-05-31 with categories.

Multiscale Modelling In Biomedical Engineering

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Author : Dimitrios I. Fotiadis
language : en
Publisher: John Wiley & Sons
Release Date : 2023-05-05

Multiscale Modelling In Biomedical Engineering written by Dimitrios I. Fotiadis and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-05 with Science categories.

Multiscale Modelling in Biomedical Engineering Discover how multiscale modeling can enhance patient treatment and outcomes In Multiscale Modelling in Biomedical Engineering, an accomplished team of biomedical professionals delivers a robust treatment of the foundation and background of a general computational methodology for multi-scale modeling. The authors demonstrate how this methodology can be applied to various fields of biomedicine, with a particular focus on orthopedics and cardiovascular medicine. The book begins with a description of the relationship between multiscale modeling and systems biology before moving on to proceed systematically upwards in hierarchical levels from the molecular to the cellular, tissue, and organ level. It then examines multiscale modeling applications in specific functional areas, like mechanotransduction, musculoskeletal, and cardiovascular systems. Multiscale Modelling in Biomedical Engineering offers readers experiments and exercises to illustrate and implement the concepts contained within. Readers will also benefit from the inclusion of: A thorough introduction to systems biology and multi-scale modeling, including a survey of various multi-scale methods and approaches and analyses of their application in systems biology Comprehensive explorations of biomedical imaging and nanoscale modeling at the molecular, cell, tissue, and organ levels Practical discussions of the mechanotransduction perspective, including recent progress and likely future challenges In-depth examinations of risk prediction in patients using big data analytics and data mining Perfect for undergraduate and graduate students of bioengineering, biomechanics, biomedical engineering, and medicine, Multiscale Modelling in Biomedical Engineering will also earn a place in the libraries of industry professional and researchers seeking a one-stop reference to the basic engineering principles of biological systems.

Qspr Qsar Analysis Using Smiles And Quasi Smiles

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Author : Alla P. Toropova
language : en
Publisher: Springer Nature
Release Date : 2023-06-10

Qspr Qsar Analysis Using Smiles And Quasi Smiles written by Alla P. Toropova and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-06-10 with Science categories.

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.

13th International Symposium On Process Systems Engineering Pse 2018 July 1 5 2018

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Author : Mario R. Eden
language : en
Publisher: Elsevier
Release Date : 2018-07-19

13th International Symposium On Process Systems Engineering Pse 2018 July 1 5 2018 written by Mario R. Eden and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-07-19 with Technology & Engineering categories.

Process Systems Engineering brings together the international community of researchers and engineers interested in computing-based methods in process engineering. This conference highlights the contributions of the PSE community towards the sustainability of modern society and is based on the 13th International Symposium on Process Systems Engineering PSE 2018 event held San Diego, CA, July 1-5 2018. The book contains contributions from academia and industry, establishing the core products of PSE, defining the new and changing scope of our results, and future challenges. Plenary and keynote lectures discuss real-world challenges (globalization, energy, environment and health) and contribute to discussions on the widening scope of PSE versus the consolidation of the core topics of PSE. - Highlights how the Process Systems Engineering community contributes to the sustainability of modern society - Establishes the core products of Process Systems Engineering - Defines the future challenges of Process Systems Engineering

Applied Computer Aided Drug Design Models And Methods

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Author : Igor José dos Santos Nascimento
language : en
Publisher: Bentham Science Publishers
Release Date : 2023-12-08

Applied Computer Aided Drug Design Models And Methods written by Igor José dos Santos Nascimento and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-08 with Science categories.

Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible language for academic students to early career researchers. The book aims to help readers understand how to discover molecules with therapeutic potential by bringing essential information about the subject into one volume. Key Features · Presents the concepts and evolution of classical techniques, up to the use of modern methods based on computational chemistry in accessible format. · Gives a primer on structure- and ligand-based drug design and their predictive capacity to discover new drugs. · Explains theoretical fundamentals and applications of computer-aided drug design. · Focuses on a range of applications of the computations tools, such as molecular docking; molecular dynamics simulations; homology modeling, pharmacophore modeling, quantitative structure-activity relationships (QSAR), density functional theory (DFT), fragment-based drug design (FBDD), and free energy perturbation (FEP). · Includes scientific reference for advanced readers Readership Students, teachers and early career researchers.

An Introduction To Chemoinformatics

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Author : Andrew R. Leach
language : en
Publisher: Springer
Release Date : 2007-09-04

An Introduction To Chemoinformatics written by Andrew R. Leach and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-09-04 with Science categories.

This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.

Applied Chemoinformatics

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Author : Thomas Engel
language : en
Publisher: John Wiley & Sons
Release Date : 2018-04-19

Applied Chemoinformatics written by Thomas Engel and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-04-19 with Science categories.

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.

Tutorials In Chemoinformatics

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