a primer on qsar qspr modeling fundamental concepts springerbriefs in molecular science

Download Book A Primer On Qsar Qspr Modeling Fundamental Concepts Springerbriefs In Molecular Science in PDF format. You can Read Online A Primer On Qsar Qspr Modeling Fundamental Concepts Springerbriefs In Molecular Science here in PDF, EPUB, Mobi or Docx formats.

A Primer On Qsar Qspr Modeling

Author : Kunal Roy
ISBN : 9783319172811
Genre : Science
File Size : 47. 83 MB
Format : PDF
Download : 922
Read : 1090

Download Now


This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.

Advances In Qsar Modeling

Author : Kunal Roy
ISBN : 9783319568508
Genre : Science
File Size : 30. 29 MB
Format : PDF, Mobi
Download : 274
Read : 1029

Download Now


The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

Encyclopedia Of Physical Organic Chemistry 6 Volume Set

Author : Zerong Wang
ISBN : 9781118470459
Genre : Science
File Size : 41. 26 MB
Format : PDF, Mobi
Download : 557
Read : 1188

Download Now


This encyclopedia offers a comprehensive and easy reference to physical organic chemistry (POC) methodology and techniques. It puts POC, a classical and fundamental discipline of chemistry, into the context of modern and dynamic fields like biochemical processes, materials science, and molecular electronics. • Covers basic terms and theories into organic reactions and mechanisms, molecular designs and syntheses, tools and experimental techniques, and applications and future directions • Includes coverage of green chemistry and polymerization reactions • Reviews different strategies for molecular design and synthesis of functional molecules • Discusses computational methods, software packages, and more than 34 kinds of spectroscopies and techniques for studying structures and mechanisms • Explores applications in areas from biology to materials science Also available as an online edition for your library, for more details visit Wiley Online Library

Systems Biology

Author : Ales Prokop
ISBN : 9789400768031
Genre : Medical
File Size : 68. 51 MB
Format : PDF
Download : 967
Read : 616

Download Now


Growth in the pharmaceutical market has slowed down – almost to a standstill. One reason is that governments and other payers are cutting costs in a faltering world economy. But a more fundamental problem is the failure of major companies to discover, develop and market new drugs. Major drugs losing patent protection or being withdrawn from the market are simply not being replaced by new therapies – the pharmaceutical market model is no longer functioning effectively and most pharmaceutical companies are failing to produce the innovation needed for success. This multi-authored new book looks at a vital strategy which can bring innovation to a market in need of new ideas and new products: Systems Biology (SB). Modeling is a significant task of systems biology. SB aims to develop and use efficient algorithms, data structures, visualization and communication tools to orchestrate the integration of large quantities of biological data with the goal of computer modeling. It involves the use of computer simulations of biological systems, such as the networks of metabolites comprise signal transduction pathways and gene regulatory networks to both analyze and visualize the complex connections of these cellular processes. SB involves a series of operational protocols used for performing research, namely a cycle composed of theoretical, analytic or computational modeling to propose specific testable hypotheses about a biological system, experimental validation, and then using the newly acquired quantitative description of cells or cell processes to refine the computational model or theory.

Recent Advances In Qsar Studies

Author : Tomasz Puzyn
ISBN : 1402097832
Genre : Science
File Size : 85. 36 MB
Format : PDF, ePub
Download : 993
Read : 162

Download Now


This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling.

3d Qsar In Drug Design

Author : Hugo Kubinyi
ISBN : 9780792347910
Genre : Medical
File Size : 55. 42 MB
Format : PDF, Mobi
Download : 477
Read : 404

Download Now


Volumes 2 and 3 of the 3D QSAR in Drug Design series aim to review the progress being made since the publication of the first volume. Volume 2 Ligand-Protein Interactions and Molecular Similarity divides into three sections dealing with: ligand-protein interactions; quantum chemical models and molecular dynamics simulations; and pharmacophore modelling and molecular similarity, respectively.

An Introduction To Chemoinformatics

Author : Andrew R. Leach
ISBN : 1402013477
Genre : Science
File Size : 35. 71 MB
Format : PDF
Download : 223
Read : 801

Download Now


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.

Quantitative Structure Activity Relationships In Drug Design Predictive Toxicology And Risk Assessment

Author : Roy, Kunal
ISBN : 9781466681378
Genre : Technology & Engineering
File Size : 30. 65 MB
Format : PDF, Mobi
Download : 144
Read : 402

Download Now


Quantitative structure-activity relationships (QSARs) represent predictive models derived from the application of statistical tools correlating biological activity or other properties of chemicals with descriptors representative of molecular structure and/or property. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment discusses recent advancements in the field of QSARs with special reference to their application in drug development, predictive toxicology, and chemical risk analysis. Focusing on emerging research in the field, this book is an ideal reference source for industry professionals, students, and academicians in the fields of medicinal chemistry and toxicology.

Qsar And Molecular Modeling Studies In Heterocyclic Drugs Ii

Author : S.P. Gupta
ISBN : 3540332340
Genre : Science
File Size : 72. 67 MB
Format : PDF, Docs
Download : 553
Read : 221

Download Now



Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment

Author : Kunal Roy
ISBN : 9780128016336
Genre : Medical
File Size : 40. 65 MB
Format : PDF, Mobi
Download : 370
Read : 335

Download Now


Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. Includes numerous practical examples related to QSAR methods and applications Follows the Organization for Economic Co-operation and Development principles for QSAR model development Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools

Top Download:

Best Books