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Biomolecular Simulations in Structure-Based Drug Discovery
A guide to applying the power of modern simulation tools to better drug design Biomolecular Simulations in Structure-based Drug Discovery offers an up-to-date and comprehensive review of modern simulation tools and their applications in real-life drug discovery, for better and quicker results in structure-based drug design. The authors describe common tools used in the biomolecular simulation of drugs and their targets and offer an analysis of the accuracy of the predictions. They also show how to integrate modeling with other experimental data. Filled with numerous case studies from different therapeutic fields, the book helps professionals to quickly adopt these new methods for their curre...
Machine Learning in Biomolecular Simulations
Machine learning methods such as neural networks, non-linear dimensionality reduction techniques, random forests and others meet in this research topic with biomolecular simulations. The authors of eight articles applied these methods to analyze simulation results, accelerate simulations or to make molecular mechanics force fields more accurate.
Galectins in Cancer and Translational Medicine
In the post-genomic era, many efforts have been devoted to better understanding the biological information encoded by the cell "glycome" in normal and pathologic conditions. The glycan signature of human cells plays a pivotal role in regulating fundamental biological processes, which are critical for cell physiology and for cancer as well. Galectins (also worded S-type lectins) are an evolutionarily conserved family of endogenous lectins, which bind carbohydrates with high specificity. These molecules, which can be found both intracellularly and in the extracellular milieu, are functionally active in converting glycan-containing information into cell biological programs. This fashionable mec...
Synthesis, Study and Utilization of Natural Products
Natural products and the preparations based on them play a stable and ever-increasing role in human and veterinary medicine, agriculture, in food and the cosmetic industry, and in an increasing number of other fields. Their importance is based on the fact that they are mostly bound to renewable sources, which in fact makes them valuable within a circular economy, inter alia. At the same time, natural products provide the origin of stereochemistry, optical activity, regioselectivity, chirality, and many other concepts and directions within science, development, and industry in a scope, which is indispensable. They serve as a constant powerful stimulus and model that inspires researchers to create new effective tools, similar to natural ones, for controlling bioregulation mechanisms and solving practical problems. This was the reason for organizing this Special Issue aimed at underlining the current developments in all the fields connected to natural products.
Bioinformatics and Computational Biology
Bioinformatics and Computational Biology: Technological Advancements, Applications and Opportunities is an invaluable resource for general and applied researchers who analyze biological data that is generated, at an unprecedented rate, at the global level. After careful evaluation of the requirements for current trends in bioinformatics and computational biology, it is anticipated that the book will provide an insightful resource to the academic and scientific community. Through a myriad of computational resources, algorithms, and methods, it equips readers with the confidence to both analyze biological data and estimate predictions. The book offers comprehensive coverage of the most essenti...
QSAR
Finding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim. This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches. Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covered are: - physiocochemical parameters - quantitative models - statistical methods - Hansch analysis - Free Wilson analysis - 3D-QSAR approaches The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).
Computational Drug Design
Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational...
Tutorials in Chemoinformatics
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 majorit...
Computational Toxicology
Dieses Buch ist ein wichtiges Referenzwerk für Toxikologen in vielen Bereichen und bietet eine umfassende Analyse molekular Modellansätze und Strategien der Risikobewertung von pharmazeutischen und Umweltchemikalien. - Zeigt, was mit rechnergestützter Toxikologie aktuell erreicht werden kann, und wirft einen Blick auf zukünftige Entwicklungen. - Gibt Antworten zu Themen wie Datenquellen, Datenpflege, Behandlung, Modellierung und Interpretation kritischer Endpunkte im Hinblick auf Gefahrenbewertungen im 21. Jahrhundert. - Bündelt herausragende Konzepte und das Wissen führender Autoren in einem einzigartigen Referenzwerk. - Untersucht detailliert QSAR-Modelle, Eigenschaften physiochemischer Arzneistoffe, strukturbasiertes Drug Targeting, die Bewertung chemischer Mischungen und Umweltmodelle. - Behandelt zusätzlich die Sicherheitsbewertung von Verbraucherprodukten und den Bereich chemische Abwehr und bietet Kapitel zu Open-Source-Toxikologie und Big Data.
