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Author: Lemont Kier
Publisher: Elsevier
ISBN: 0323158315
Category : Science
Languages : en
Pages : 272
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Book Description
Medicinal Chemistry, Volume 14: Molecular Connectivity in Chemistry and Drug Research is a 10-chapter text that focuses on the molecular connectivity approach for quantitative evaluation of molecular structure of drugs. Molecular connectivity is a nonempirical derivation of numerical value that encode within them sufficient information to relate to many physicochemical and biological properties. This book outlines first the development of molecular connectivity approach, followed by considerable chapters on its application to evaluation of physicochemical properties of drugs. Other chapters explore the application of molecular connectivity to structure-activity studies in medicinal chemistry. The final chapters provide some reflections, challenges, and potential areas of investigation of molecular connectivity. Advanced undergraduate or graduate students in medicinal chemistry or pharmacology, practicing scientists, and theoretical chemists will find this book invaluable.
Author: Lemont Kier
Publisher: Elsevier
ISBN: 0323158315
Category : Science
Languages : en
Pages : 272
Get Book Here
Book Description
Medicinal Chemistry, Volume 14: Molecular Connectivity in Chemistry and Drug Research is a 10-chapter text that focuses on the molecular connectivity approach for quantitative evaluation of molecular structure of drugs. Molecular connectivity is a nonempirical derivation of numerical value that encode within them sufficient information to relate to many physicochemical and biological properties. This book outlines first the development of molecular connectivity approach, followed by considerable chapters on its application to evaluation of physicochemical properties of drugs. Other chapters explore the application of molecular connectivity to structure-activity studies in medicinal chemistry. The final chapters provide some reflections, challenges, and potential areas of investigation of molecular connectivity. Advanced undergraduate or graduate students in medicinal chemistry or pharmacology, practicing scientists, and theoretical chemists will find this book invaluable.
Author: Kenny B. Lipkowitz
Publisher: Wiley-VCH Verlag GmbH
ISBN: 9781560819158
Category : Chemistry
Languages : en
Pages : 414
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Book Description
This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.
Author: Li Di
Publisher: Elsevier
ISBN: 0080557619
Category : Science
Languages : en
Pages : 549
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Book Description
Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. - Serves as an essential working handbook aimed at scientists and students in medicinal chemistry - Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies - Discusses improvements in pharmacokinetics from a practical chemist's standpoint
Author: Lemont B. Kier
Publisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 288
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Book Description
Describes molecular connectivity as a structure-based approach to biological quantitative structure activity (QSAR). Significant advances which have occured over the last 10 years in methodology and its signifiance are covered along with more recent advances in the area of electronic description Some examples of quantitative structure-activity relationships are presented which reveal the value of the method in biological studies. New research is presented, particularly in the areas of shape definition, aromaticity, and molecular flexibility.
Author: Lemont Burwell Kier
Publisher:
ISBN: 9780124065550
Category : Medical
Languages : en
Pages : 286
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Book Description
The electrotopological state is a new approach to defining key structural features of a molecule in drug design. Combining both electronic and topological attributes, the E-State index facilitates the development of a structure - activity model, the definition of a pharmacophore, and the search through a database for similar or dissimilar compounds. The background for the method, the concept of the intrinsic state, and the E-State index as a function of the atom or group within the field of all atoms in a molecule are all described in this primer for a new structure paradigm. Software on the bundled CD-ROM allows the reader to compute and display the E-State indices for molecules, while examples in the book illustrate strategies that can be used in drug research.
Author: Raimund Mannhold
Publisher: John Wiley & Sons
ISBN: 3527621296
Category : Science
Languages : en
Pages : 502
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Book Description
This first systematic overview for more than a decade is tailor-made for the medicinal chemist. All the chapters are written by experienced drug developers and include practical examples from real drug candidates. Following an introduction to global drug properties and their impact on drug research, screening and combinatorial chemistry libraries, this handbook demonstrates the best and fastest way to estimate those properties most relevant for the efficiency and pharmacokinetic performance of a drug molecule: lipophilicity,solubility, electronic properties and conformation.
Author: Milan Randic
Publisher: CRC Press
ISBN: 1498711529
Category : Mathematics
Languages : en
Pages : 482
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Book Description
Solved and Unsolved Problems of Structural Chemistry introduces new methods and approaches for solving problems related to molecular structure. It includes numerous subjects such as aromaticity-one of the central themes of chemistry-and topics from bioinformatics such as graphical and numerical characterization of DNA, proteins, and proteomes. It a
Author:
Publisher: IOS Press
ISBN:
Category :
Languages : en
Pages : 4576
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Book Description
Author: Subhash C. Basak
Publisher: Elsevier
ISBN: 1681081970
Category : Science
Languages : en
Pages : 378
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Book Description
Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more. - Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry - Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics - Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling - About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology
Author: Markus C. Hemmer
Publisher: CRC Press
ISBN: 1420053248
Category : Computers
Languages : en
Pages : 418
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Book Description
Expert systems allow scientists to access, manage, and apply data and specialized knowledge from various disciplines to their own research. Expert Systems in Chemistry Research explains the general scientific basis and computational principles behind expert systems and demonstrates how they can improve the efficiency of scientific workflows
