ADMET for Medicinal Chemists. A Practical Guide

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 techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

An essential guide to using Maxima, a popular open source symbolic mathematics engine to solve problems, build models, analyze data and explore fundamental concepts Symbolic Mathematics for Chemists offers students of chemistry a guide to Maxima, a popular open source symbolic mathematics engine that can be used to solve problems, build models, analyze data, and explore fundamental chemistry concepts. The author – a noted expert in the field – focuses on the analysis of experimental data obtained in a laboratory setting and the fitting of data and modeling experiments. The text contains a wide variety of illustrative examples and applications in physical chemistry, quantitative analysis and instrumental techniques. Designed as a practical resource, the book is organized around a series of worksheets that are provided in a companion website. Each worksheet has clearly defined goals and learning objectives and a detailed abstract that provides motivation and context for the material. This important resource: Offers an text that shows how to use popular symbolic mathematics engines to solve problems Includes a series of worksheet that are prepared in Maxima Contains step-by-step instructions written in clear terms and includes illustrative examples to enhance critical thinking, creative problem solving and the ability to connect concepts in chemistry Offers hints and case studies that help to master the basics while proficient users are offered more advanced avenues for exploration Written for advanced undergraduate and graduate students in chemistry and instructors looking to enhance their lecture or lab course with symbolic mathematics materials, Symbolic Mathematics for Chemists: A Guide for Maxima Users is an essential resource for solving and exploring quantitative problems in chemistry.

Practical guide that can be used by executives to make well-informed decisions on cybersecurity issues to better protect their business Emphasizes, in a direct and uncomplicated way, how executives can identify, understand, assess, and mitigate risks associated with cybersecurity issues Covers 'What to Do When You Get Hacked?' including Business Continuity and Disaster Recovery planning, Public Relations, Legal and Regulatory issues, and Notifications and Disclosures Provides steps for integrating cybersecurity into Strategy; Policy and Guidelines; Change Management and Personnel Management Identifies cybersecurity best practices that executives can and should use both in the office and at home to protect their vital information

With the novice user in mind, this beginner's guide explains the basics behind microwave technology, evaluates available instruments and reaction modes, and provides practical hints for every eventuality. Includes 27 detailed protocols for often-used reactions. From the contents: 1 Microwave Synthesis – An Introduction 2 Microwave Theory 3 Equipment Review 4 Microwave Processing Techniques 5 Starting With Microwave Chemistry 6 Experimental Protocols 6.1 General Small-Scale Sealed-Vessel Microwave Processing 6.2 Reaction Optimization 6.3 Library Generation 6.4 Reaction Scale-Up 6.5 Special Processing Techniques

Following its well-received predecessor, this book offers an essential guide to chemists for understanding fluorine in spectroscopy. With over 1000 compounds and 100 spectra, the second edition adds new data – featuring fluorine effects on nitrogen NMR, chemical shifts, and coupling constants. • Explains how to successfully incorporate fluorine into target molecules and utilize fluorine substituents to structurally characterize organic compounds • Includes new data on nitrogen NMR, focusing on N-15, to portray the influence of fluorine upon nitrogen NMR chemical shifts and coupling constants • Expands on each chapter from the first edition with additional data and updated discussion from recent findings • «The flawless ordering of material covered in this stand-alone volume is such that information can be found very easily.» – Angewandte Chemie review of the first edition, 2010

Presents an in-depth analysis of geometry of part surfaces and provides the tools for solving complex engineering problems Geometry of Surfaces: A Practical Guide for Mechanical Engineers is a comprehensive guide to applied geometry of surfaces with focus on practical applications in various areas of mechanical engineering. The book is divided into three parts on Part Surfaces, Geometry of Contact of Part Surfaces and Mapping of the Contacting Part Surfaces. Geometry of Surfaces: A Practical Guide for Mechanical Engineers combines differential geometry and gearing theory and presents new developments in the elementary theory of enveloping surfaces. Written by a leading expert of the field, this book also provides the reader with the tools for solving complex engineering problems in the field of mechanical engineering. Presents an in-depth analysis of geometry of part surfaces Provides tools for solving complex engineering problems in the field of mechanical engineering Combines differential geometry and gearing theory Highlights new developments in the elementary theory of enveloping surfaces Essential reading for researchers and practitioners in mechanical, automotive and aerospace engineering industries; CAD developers; and graduate students in Mechanical Engineering.

Serving as a practical handbook about ADMET for drug therapy, this book presents effective technologies, methods, applications, data interpretation, and decision-making tactics for pharmaceutical and preclinical scientists. Chapters cover case studies and in vivo, in vitro, and computational tools for drug discovery and development, with new translational approaches to clinical drug investigations in various human populations. Illustrates ADME properties, from bedside to bench and bench to bedside, for the design of safe and effective medicine in human populations Provides examples that demonstrate the integration of in vitro, in vivo, and in silico data to address human PKPD and TKTD and help determine the proper therapeutic dosage Presents successful tools for evaluating drugs and covers current translational ADMET with regulatory guidelines Offers a hands-on manual for researchers and scientists to design and execute in vitro, in silico, preclinical, and clinical studies Includes discussion of IND / NDA filing and drug labeling to support drug registration and approval

An insightful, hands-on focus on the statistical methods used by compensation and human resources professionals in their everyday work Across various industries, compensation professionals work to organize and analyze aspects of employment that deal with elements of pay, such as deciding base salary, bonus, and commission provided by an employer to its employees for work performed. Acknowledging the numerous quantitative analyses of data that are a part of this everyday work, Statistics for Compensation provides a comprehensive guide to the key statistical tools and techniques needed to perform those analyses and to help organizations make fully informed compensation decisions. This self-contained book is the first of its kind to explore the use of various quantitative methods—from basic notions about percents to multiple linear regression—that are used in the management, design, and implementation of powerful compensation strategies. Drawing upon his extensive experience as a consultant, practitioner, and teacher of both statistics and compensation, the author focuses on the usefulness of the techniques and their immediate application to everyday compensation work, thoroughly explaining major areas such as: Frequency distributions and histograms Measures of location and variability Model building Linear models Exponential curve models Maturity curve models Power models Market models and salary survey analysis Linear and exponential integrated market models Job pricing market models Throughout the book, rigorous definitions and step-by-step procedures clearly explain and demonstrate how to apply the presented statistical techniques. Each chapter concludes with a set of exercises, and various case studies showcase the topic's real-world relevance. The book also features an extensive glossary of key statistical terms and an appendix with technical details. Data for the examples and practice problems are available in the book and on a related FTP site. Statistics for Compensation is an excellent reference for compensation professionals, human resources professionals, and other practitioners responsible for any aspect of base pay, incentive pay, sales compensation, and executive compensation in their organizations. It can also serve as a supplement for compensation courses at the upper-undergraduate and graduate levels.

Forensic Botany: A Practical Guide is an accessible introduction to the way in which botanical evidence is identified, collected and analysed in criminal cases. Increasingly this form of evidence is becoming more important in forensic investigation and yet there are few trained botanists able to assist in such cases. This book is intended to show how useful simple collection methods and standard plant analysis can be in the course of such investigations and is written in a clear and accessible manner to enhance understanding of the subject for the non-specialist. Clearly structured throughout, this book combines well known collection techniques in a field oriented format that can be used for casework. Collection of evidence differs from formal plant collection in that most professional plant collectors are gathering entire plants or significant portions of a plant for permanent storage and reference. Evidence frequently consists of fragments, sometimes exceedingly tiny. Exemplars (examples of reference plants) are collections of plants made in the manner a botanist would collect them. These collections are necessary to link or exclude evidence to or from a scene. Various methods that allow easy collection, transportation, and preservation of evidence are detailed throughout the book. This book is written for those who have no formal background working with plants. It can be used as a practical guide for students taking forensic science courses, law enforcement training, legal courses, and as a template for plant collection at any scene where plants occur and where rules or laws are involved. Veterinarians, various environmental agencies, anthropologists, and archeologists are examples of disciplines that are more recently in need of plant evidence. Veterinarians are becoming more active in pursuing cases of animals that have been abused or are victims of illegal killing. Anthropologists and archeologists are often called to help with body recovery in outdoor environments. Environmental agencies are increasingly forced to adopt rules for resource protection, are in need of a guide for procedures for plant evidence collection and application. The format of the book is designed to present the reader with all the information needed to conduct a botanical analysis of a crime scene; to highlight the forensic significance of the botanical evidence that may be present; how to collect that evidence in the correct manner and preserve and store that evidence appropriately- also shows how to conduct a laboratory analysis of the plants.

A one-stop, concise guide on determining and measuring thin film thickness by optical methods. This practical book covers the laws of electromagnetic radiation and interaction of light with matter, as well as the theory and practice of thickness measurement, and modern applications. In so doing, it shows the capabilities and opportunities of optical thickness determination and discusses the strengths and weaknesses of measurement devices along with their evaluation methods. Following an introduction to the topic, Chapter 2 presents the basics of the propagation of light and other electromagnetic radiation in space and matter. The main topic of this book, the determination of the thickness of a layer in a layer stack by measuring the spectral reflectance or transmittance, is treated in the following three chapters. The color of thin layers is discussed in chapter 6. Finally, in chapter 7, the author discusses several industrial applications of the layer thickness measurement, including high-reflection and anti-reflection coatings, photolithographic structuring of semiconductors, silicon on insulator, transparent conductive films, oxides and polymers, thin film photovoltaics, and heavily doped silicon. Aimed at industrial and academic researchers, engineers, developers and manufacturers involved in all areas of optical layer and thin optical film measurement and metrology, process control, real-time monitoring, and applications.