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Author : Gerhard Klebe
Publisher : Unknown
Page : 0 pages
File Size : 45,6 Mb
Release : 2000
Category : Electronic
ISBN : OCLC:931181743
Author : Gerhard Klebe
Publisher : Springer Science & Business Media
Page : 301 pages
File Size : 54,7 Mb
Release : 2007-05-08
Category : Medical
ISBN : 9780306468834
In the next couple of years the human genome will be fully sequenced. This will provide us with the sequence and overall function of all human genes as well as the complete genome for many micro-organisms. Subsequently it is hoped, by means of powerful bioinformatic tools, to determine the gene variants that contribute to various multifactorial diseases and genes that exist in certain infectious agents but not humans. As a consequence, this will allow us to define the most appropriate levels for drug intervention. It can be expected that the number of potential drug targets will increase, possibly by a factor of 10 or more. Nevertheless, sequencing the human genome or, for that matter, the genome of other species will only be the starting point for the understanding of their biological function. Structural genomics is a likely follow-up, combined with new techniques to validate the therapeutic relevance of such newly discovered targets. Accordingly, it can be expected that in the near future we will witness a substantial increase in novel putative targets for drugs. To address these new targets effectively, we require new approaches and innovative tools. At present, two alternative, yet complementary, techniques are employed: experimental high-throughput screening (HTS) of large compound libraries, increasingly provided by combinatorial chemistry, and computational methods for virtual screening and de novo design. As kind of status report on the maturity of virtual screening as a technique in drug design, the first workshop on new approaches in drug design and discovery was held in March 1999, at Schloß Rauischholzhausen, near Marburg in Germany. More than 80 scientists gathered and discussed their experience with the different techniques. The speakers were invited to summarize their contributions together with their impressions on the present applicability of their approach. Several of the speakers followed this request which is summarized in this publication.
Author : Gerhard Klebe
Publisher : Unknown
Page : 295 pages
File Size : 46,9 Mb
Release : 2000
Category : Drugs
ISBN : OCLC:59541176
Author : Gerhard Klebe
Publisher : Springer
Page : 0 pages
File Size : 50,8 Mb
Release : 2010-12-06
Category : Medical
ISBN : 9048155843
In the next couple of years the human genome will be fully sequenced. This will provide us with the sequence and overall function of all human genes as well as the complete genome for many micro-organisms. Subsequently it is hoped, by means of powerful bioinformatic tools, to determine the gene variants that contribute to various multifactorial diseases and genes that exist in certain infectious agents but not humans. As a consequence, this will allow us to define the most appropriate levels for drug intervention. It can be expected that the number of potential drug targets will increase, possibly by a factor of 10 or more. Nevertheless, sequencing the human genome or, for that matter, the genome of other species will only be the starting point for the understanding of their biological function. Structural genomics is a likely follow-up, combined with new techniques to validate the therapeutic relevance of such newly discovered targets. Accordingly, it can be expected that in the near future we will witness a substantial increase in novel putative targets for drugs. To address these new targets effectively, we require new approaches and innovative tools. At present, two alternative, yet complementary, techniques are employed: experimental high-throughput screening (HTS) of large compound libraries, increasingly provided by combinatorial chemistry, and computational methods for virtual screening and de novo design. As kind of status report on the maturity of virtual screening as a technique in drug design, the first workshop on new approaches in drug design and discovery was held in March 1999, at Schloß Rauischholzhausen, near Marburg in Germany. More than 80 scientists gathered and discussed their experience with the different techniques. The speakers were invited to summarize their contributions together with their impressions on the present applicability of their approach. Several of the speakers followed this request which is summarized in this publication.
Author : Karina Martinez-Mayorga,José Luis Medina-Franco
Publisher : Springer
Page : 258 pages
File Size : 50,6 Mb
Release : 2014-11-21
Category : Technology & Engineering
ISBN : 9783319102269
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
Author : Juan Alvarez,Brian Shoichet
Publisher : CRC Press
Page : 498 pages
File Size : 54,6 Mb
Release : 2005-03-24
Category : Medical
ISBN : 9781420028775
Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating the need for robotics, reagent acquisition or production, and compound storage facilities. The increased robustness of computational algorithms and scoring functions, the availability of affordable computational power, and the potential for timely structural
Author : Camille Georges Wermuth
Publisher : Elsevier
Page : 736 pages
File Size : 44,8 Mb
Release : 2003-06-11
Category : Science
ISBN : 9780080497778
The Practice of Medicinal Chemistry, 2E, is a single-volume source on the practical aspects of medicinal chemistry. The successful first edition was nicknamed "The Bible" by medicinal chemists, and the second edition has been updated, expanded and refocused to reflect developments over the last decade. Emphasis is put on how medicinal chemists conduct their search for and design of new drug entities. In contrast to competing books, it focuses on the chemistry rather than pharmacological concepts or descriptions of the various therapeutic classes of drugs. Most medicinal chemists working in the pharmaceutical industry are organic synthetic chemists who must acquire a strong knowledge of medicinal chemistry as they enter the industry. This book aims to be their practical handbook - a complete guide to the drug discovery process. * The only book available dealing with the practical aspects of medicinal chemistry * Serves as a complete guide to the drug discovery process, from conception of the molecules to drug production * Updated chapters devoted to the discovery of new lead compounds, including combinatorial chemistry
Author : Edgar Jacoby
Publisher : World Scientific
Page : 220 pages
File Size : 45,9 Mb
Release : 2006-05-11
Category : Medical
ISBN : 9781783260096
In the post-genomic era, one of the key challenges for drug discovery is making optimal use of the comprehensive genomic data available after the elucidation of the human genome and others in order to identify effective new medicines. Addressing this challenge, chemogenomics aims to identify systematically all ligands and modulators for all the gene products expressed and allows the accelerated exploration of their biological function. The subject brings together diverse disciplines including chemistry, genetics, chemo- and bioinformatics, structural biology, and biological screening in phenotypic and target-based assays. This book uniquely integrates reviews of the latest cutting-edge research by leaders in the various disciplines, providing a general, knowledge-centric overview of the different chemical, biological and informatics components. Unlike existing publications, the book focuses on how these disciplines interact efficiently for the rapid discovery of new targets and their effector molecules simultaneously. Examples of chemogenomics approaches pursued in academia as well as in biotech and pharmaceutical companies are also provided. Contents: Small Molecules for Chemogenomics-based Drug Discovery (E Jacoby et al.)Mapping the Chemogenomic Space (J Mestres)Natural Product Scaffolds and Protein Structure Similarity Clustering (PSSC) as Inspiration Sources for Compound Library Design in Chemogenomics and Drug Development (F J Dekker et al.)A Reductionist Approach to Chemogenomics in the Design of Drug Molecules and Focused Libraries (R Crossley & M Slater)In silico Screening of the Protein Structure Repertoire and of Protein Families (D Rognan)New Methods for Smilarity-based Virtual Screening (J Hert et al.)Structural Informatics: Chemogenomics In silico (D A Debe et al.)Construction of a Homogenous and Informative In vitro Profiling Database for Anticipating the Clinical Effects of Drugs (N Froloff et al.)The Inpharmatica Pharmacata Approach (J Overinghton)Target- and Cell-Based Assays and Screening: Reverse Chemogenomics (R Bouhelal & D Frabbro) Readership: Undergraduate and graduate students, and researchers in molecular pharmacology, pharmacy, medicinal chemistry, molecular and structural biology, drug discovery, genomics, bioinformatics. Key Features:Provides a unique overview of state-of-the-art chemogenomics knowledge-based approaches for target and drug identificationWritten by leading scientists in the various disciplines involved in chemogenomicsKeywords:Chemogenomics;Drug Discovery;Medicinal Chemistry;Knowledge-Based Approaches;Design of Compound Screening Collections;Natural Products;Target Families;Chemoinformatics;Bioinformatics;Mode of Action Profiling
Author : Anonim
Publisher : Elsevier
Page : 4609 pages
File Size : 42,6 Mb
Release : 2017-06-03
Category : Technology & Engineering
ISBN : 9780128032015
Comprehensive Medicinal Chemistry III, Eight Volume Set provides a contemporary and forward-looking critical analysis and summary of recent developments, emerging trends, and recently identified new areas where medicinal chemistry is having an impact. The discipline of medicinal chemistry continues to evolve as it adapts to new opportunities and strives to solve new challenges. These include drug targeting, biomolecular therapeutics, development of chemical biology tools, data collection and analysis, in silico models as predictors for biological properties, identification and validation of new targets, approaches to quantify target engagement, new methods for synthesis of drug candidates such as green chemistry, development of novel scaffolds for drug discovery, and the role of regulatory agencies in drug discovery. Reviews the strategies, technologies, principles, and applications of modern medicinal chemistry Provides a global and current perspective of today's drug discovery process and discusses the major therapeutic classes and targets Includes a unique collection of case studies and personal assays reviewing the discovery and development of key drugs
Author : Gabriele Cruciani
Publisher : John Wiley & Sons
Page : 328 pages
File Size : 45,5 Mb
Release : 2006-05-12
Category : Science
ISBN : 9783527607136
This unique reference source, edited by the world's most respected expert on molecular interaction field software, covers all relevant principles of the GRID force field and its applications in medicinal chemistry. Entire chapters on 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies, among others, offer a concise overview of this emerging field. As an added bonus, this handbook includes a CD-ROM with the latest commercial versions of the GRID program and related software.
Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Page : 398 pages
File Size : 40,7 Mb
Release : 2020-11-05
Category : Medical
ISBN : 9780128205471
Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study
Author : Stanislav Miertus,Giorgio Fassina
Publisher : CRC Press
Page : 597 pages
File Size : 46,6 Mb
Release : 2005-04-12
Category : Medical
ISBN : 9781420027846
Several books on the market cover combinatorial techniques, but they offer just a limited perspective of the field, focusing on selected aspects without examining all approaches and integrated technologies. Combinatorial Chemistry and Technologies: Methods and Applications answers the demand for a complete overview of the field, covering all of the
Author : Mohini Gore,Umesh B. Jagtap
Publisher : Springer Nature
Page : 357 pages
File Size : 54,5 Mb
Release : 2023-10-09
Category : Medical
ISBN : 9781071634417
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.
Author : Andrew R. Leach,V.J. Gillet
Publisher : Springer
Page : 260 pages
File Size : 52,8 Mb
Release : 2007-09-04
Category : Science
ISBN : 9781402062919
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.
Author : Vishwanath Gaitonde,Partha Karmakar,Ashit Trivedi
Publisher : BoD – Books on Demand
Page : 166 pages
File Size : 41,6 Mb
Release : 2020-03-11
Category : Medical
ISBN : 9781789239751
The process of drug discovery and development is a complex multistage logistics project spanned over 10-15 years with an average budget exceeding 1 billion USD. Starting with target identification and synthesizing anywhere between 10k to 15k synthetic compounds to potentially obtain the final drug that reaches the market involves a complicated maze with multiple inter- and intra-operative fields. Topics described in this book emphasize the progresses in computational applications, pharmacokinetics advances, and molecular modeling developments. In addition the book also contains special topics describing target deorphaning in Mycobacterium tuberculosis, therapy treatment of some rare diseases, and developments in the pediatric drug discovery process.
