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 : 44. 35 MB
Format : PDF, Docs
Download : 478
Read : 1108

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 : 63. 93 MB
Format : PDF
Download : 836
Read : 547

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 : 55. 13 MB
Format : PDF, Mobi
Download : 311
Read : 571

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

Nonlinear Hamiltonian Mechanics Applied To Molecular Dynamics

Author : Stavros Farantos
ISBN : 9783319099880
Genre : Science
File Size : 27. 95 MB
Format : PDF, Docs
Download : 864
Read : 710

Download Now


This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

Recent Advances In Qsar Studies

Author : Tomasz Puzyn
ISBN : 1402097832
Genre : Science
File Size : 41. 23 MB
Format : PDF
Download : 504
Read : 619

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.

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

Author : Roy, Kunal
ISBN : 9781466681378
Genre : Technology & Engineering
File Size : 29. 95 MB
Format : PDF
Download : 391
Read : 532

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.

Pharmacophore Perception Development And Use In Drug Design

Author : Osman F. Güner
ISBN : 0963681761
Genre : Medical
File Size : 48. 46 MB
Format : PDF, ePub, Mobi
Download : 162
Read : 915

Download Now


In the early 1900s, Paul Ehrlich first defined pharmacophores as molecule frameworks that carry the essential features responsible for a drug's biological activity, and the modern definition is little changed. The 27 studies here begin by tracing the evolution of the concept in pharmaceutical research, then cover analog-based and receptor-based varieties, new algorithms, and the future of research. Among the specific topics: pharmacophores based on multiple common-feature alignments; modeling programs including HypoGen, DISCO, Catalyst, HipHop, GASP, Chem-X, Apex-3D, CoMFA; pharmacophore-based molecular docking, a technique for developing a pharmacophore model that accommodates inherent protein flexibility; and the effect of variable weights and tolerances on predictive model generation. Books in Print lists only one other book on the topic of pharmacophores. Annotation copyrighted by Book News, Inc., Portland, OR

Transducers For Biomedical Measurements Principles And Applications

Author : Richard S. C. Cobbold
ISBN : UOM:39015003218438
Genre : Medical
File Size : 20. 54 MB
Format : PDF, ePub, Mobi
Download : 102
Read : 582

Download Now



Top Download:

Best Books