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A Practical Guide to Rational Drug Design

A Practical Guide to Rational Drug Design
A Book

by Sun Hongmao

  • Publisher : Woodhead Publishing
  • Release : 2015-10-01
  • Pages : 292
  • ISBN : 9780081000984
  • Language : En, Es, Fr & De
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This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors' active compounds or from natural ligands of the targets; how to springboard from competitors' SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. Discusses various tactics applicable to daily drug design Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops Offers a unique viewpoint on drug discovery research due to the author's cross-discipline education background Explores the author's rich experiences in both pharmaceutical and academic settings

A Practical Guide to Rational Drug Design

A Practical Guide to Rational Drug Design
A Book

by Sun Hongmao

  • Publisher : Woodhead Publishing
  • Release : 2015-10-05
  • Pages : 292
  • ISBN : 0081001053
  • Language : En, Es, Fr & De
GET BOOK

This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors’ active compounds or from natural ligands of the targets; how to springboard from competitors’ SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. Discusses various tactics applicable to daily drug design Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops Offers a unique viewpoint on drug discovery research due to the author’s cross-discipline education background Explores the author’s rich experiences in both pharmaceutical and academic settings

Big Data, Machine Learning, and Applications

Big Data, Machine Learning, and Applications
First International Conference, BigDML 2019, Silchar, India, December 16–19, 2019, Revised Selected Papers

by Ripon Patgiri,Sivaji Bandyopadhyay,Malaya Dutta Borah,Dalton Meitei Thounaojam

  • Publisher : Springer Nature
  • Release : 2020-11-27
  • Pages : 103
  • ISBN : 3030626253
  • Language : En, Es, Fr & De
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This book constitutes refereed proceedings of the First International First International Conference on Big Data, Machine Learning, and Applications, BigDML 2019, held in Silchar, India, in December. The 6 full papers and 3 short papers were carefully reviewed and selected from 152 submissions. The papers present research on such topics as computing methodology; machine learning; artificial intelligence; information systems; security and privacy.

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design
A Book

by Sanjeev Kumar Singh

  • Publisher : Springer Nature
  • Release : 2021
  • Pages : 333
  • ISBN : 9811589364
  • Language : En, Es, Fr & De
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This book presents various computer-aided drug discovery methods for the design and development of ligand and structure-based drug molecules. A wide variety of computational approaches are now being used in various stages of drug discovery and development, as well as in clinical studies. Yet, despite the rapid advances in computer software and hardware, combined with the exponential growth in the available biological information, there are many challenges that still need to be addressed, as this book shows. In turn, it shares valuable insights into receptor-ligand interactions in connection with various biological functions and human diseases. The book discusses a wide range of phylogenetic methods and highlights the applications of Molecular Dynamics Simulation in the drug discovery process. It also explores the application of quantum mechanics in order to provide better accuracy when calculating protein-ligand binding interactions and predicting binding affinities. In closing, the book provides illustrative descriptions of major challenges associated with computer-aided drug discovery for the development of therapeutic drugs. Given its scope, it offers a valuable asset for life sciences researchers, medicinal chemists and bioinformaticians looking for the latest information on computer-aided methodologies for drug development, together with their applications in drug discovery.

Chemometrics and Cheminformatics in Aquatic Toxicology

Chemometrics and Cheminformatics in Aquatic Toxicology
A Book

by Kunal Roy

  • Publisher : John Wiley & Sons
  • Release : 2022-01-06
  • Pages : 592
  • ISBN : 1119681596
  • Language : En, Es, Fr & De
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Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.

Computational Chemistry

Computational Chemistry
A Practical Guide for Applying Techniques to Real World Problems

by David Young

  • Publisher : John Wiley & Sons
  • Release : 2004-04-07
  • Pages : 408
  • ISBN : 0471458430
  • Language : En, Es, Fr & De
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A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.

A Practical Guide To Cancer Systems Biology

A Practical Guide To Cancer Systems Biology
A Book

by Juan Hsueh-fen,Huang Hsuan-cheng

  • Publisher : World Scientific
  • Release : 2017-11-29
  • Pages : 152
  • ISBN : 9813229160
  • Language : En, Es, Fr & De
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Systems biology combines computational and experimental approaches to analyze complex biological systems and focuses on understanding functional activities from a systems-wide perspective. It provides an iterative process of experimental measurements, data analysis, and computational simulation to model biological behavior. This book provides explained protocols for high-throughput experiments and computational analysis procedures central to cancer systems biology research and education. Readers will learn how to generate and analyze high-throughput data, therapeutic target protein structure modeling and docking simulation for drug discovery. This is the first practical guide for students and scientists who wish to become systems biologists or utilize the approach for cancer research. Contents: Introduction to Cancer Systems Biology (Hsueh-Fen Juan and Hsuan-Cheng Huang)Transcriptome Analysis: Library Construction (Hsin-Yi Chang and Hsueh-Fen Juan)Quantitative Proteome: The Isobaric Tags for Relative and Absolute Quantitation (iTRAQ) (Yi-Hsuan Wu and Hsueh-Fen Juan)Phosphoproteome: Sample Preparation (Chia-Wei Hu and Hsueh-Fen Juan)Transcriptomic Data Analysis: RNA-Seq Analysis Using Galaxy (Chia-Lang Hsu and Chantal Hoi Yin Cheung)Proteomic Data Analysis: Functional Enrichment (Hsin-Yi Chang and Hsueh-Fen Juan)Phosphorylation Data Analysis (Chia-Lang Hsu and Wei-Hsuan Wang)Pathway and Network Analysis (Chen-Tsung Huang and Hsueh-Fen Juan)Dynamic Modeling (Yu-Chao Wang)Protein Structure Modeling (Chia-Hsien Lee and Hsueh-Fen Juan)Docking Simulation (Chia-Hsien Lee and Hsueh-Fen Juan) Readership: Graduate students and researchers entering the cancer systems biology field. Keywords: Systems Biology;Transcriptomics;Proteomics;Network Biology;Dynamic Modeling;Protein Structure Modeling;Docking Simulation;BioinformaticsReview: Key Features: Written by two active researchers in the fieldCovers both experimental and computational areas in cancer systems biologyStep-by-step instructions help beginners who are interested in creating biological data and analyzing the data by themselvesReaders will gain the skills to generate and analyze omics data and discover potential therapeutic targets and drug candidates

A Practical Guide to Pharmacological Biotechnology

A Practical Guide to Pharmacological Biotechnology
A Book

by Jayanta Kumar Patra,Swagat Kumar Das,Gitishree Das,Hrudayanath Thatoi

  • Publisher : Springer
  • Release : 2019-03-25
  • Pages : 142
  • ISBN : 9811363552
  • Language : En, Es, Fr & De
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Pharmacological biotechnology is applied to and used to study drug development, working mechanisms, diagnosis, and therapies. This textbook covers the whole range of experiments related to pharmacology. It also contains basic laboratory safety guidelines along with the basic calculations and formulas used in a laboratory. Each chapter starts with an introduction/theory into the basic approach followed by detailed methods sections with easy-to-follow protocols and comprehensive troubleshooting, calculations and possible questions for examination. The target group is researchers who are studying pharmacological biotechnology in the laboratory.

A Practical Guide to Assay Development and High-Throughput Screening in Drug Discovery

A Practical Guide to Assay Development and High-Throughput Screening in Drug Discovery
A Book

by Taosheng Chen

  • Publisher : CRC Press
  • Release : 2009-12-21
  • Pages : 291
  • ISBN : 1420070517
  • Language : En, Es, Fr & De
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The development of suitable assays, the integration of appropriate technology, and the effective management of the essential infrastructure are all critical to the success of any high-throughput screening (HTS) endeavor. However, few scientists have the multidisciplinary experience needed to control all aspects of an HTS drug discovery project. A P

Computational Drug Design

Computational Drug Design
A Guide for Computational and Medicinal Chemists

by D. C. Young

  • Publisher : John Wiley & Sons
  • Release : 2009-01-28
  • Pages : 344
  • ISBN : 9780470451847
  • Language : En, Es, Fr & De
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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.

Targeted Intracellular Drug Delivery by Receptor Mediated Endocytosis

Targeted Intracellular Drug Delivery by Receptor Mediated Endocytosis
A Book

by Padma V. Devarajan,Prajakta Dandekar,Anisha A. D'Souza

  • Publisher : Springer Nature
  • Release : 2019-11-09
  • Pages : 560
  • ISBN : 3030291685
  • Language : En, Es, Fr & De
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This book elaborates on drug delivery targeting via intracellular delivery, specifically through the Receptor Mediated Endocytosis (RME) approach, due to the involvement of cellular receptors in various grave diseases. Targeted delivery relies on two basic approaches, passive and active targeting. While passive targeting approaches have shown great promise, the improved selectivity achieved with active targeting approaches has resulted in significantly higher efficacy. Interestingly there are numerous strategies for active targeting, many of which are already highlighted in , Targeted Drug Delivery: Concepts and Applications. Nevertheless an exciting and practical strategy for active targeting, which could enable high intracellular delivery, is through exploitation of RME. Cells in the body express receptors to enable various physiological and biochemical processes. As a result, many of these receptors are overexpressed in pathological conditions, or newer receptors expressed due to defective cellular functioning. RME is based on exploitation of such receptors to achieve intracellular delivery. While targeted delivery can have manifold applications, in this book we focus on two major and challenging therapeutic areas; i) Cancer and ii) Infectious Diseases. Targeted Intracellular Drug Delivery by Receptor Medicated Endocytosis discusses the major receptors that are useful for targeted delivery for these afflictions. A major section of this book is dedicated to details regarding their occurrence and location, the recognition domain of the receptor, structure activity relationship of substrate /ligand for selective binding, ligands explored, antagonists for ligand binding and relevance of these aspects for therapy of cancer and infectious diseases. These facets are elucidated with the help of specific examples from academic research and also emphasize commercial products, wherever relevant. In vitro cellular models relied on for assessing receptor mediated cellular targeting and in vivo models depicting clinical efficacy are focused on in a separate section. Finally, we briefly discuss the regulatory and toxicity issues that may be associated specifically with the RME approach of intracellular drug delivery.

A Practical Guide to Scientific Data Analysis

A Practical Guide to Scientific Data Analysis
A Book

by David J. Livingstone

  • Publisher : John Wiley & Sons
  • Release : 2009-12-10
  • Pages : 358
  • ISBN : 047068481X
  • Language : En, Es, Fr & De
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Inspired by the author's need for practical guidance in the processes of data analysis, A Practical Guide to Scientific Data Analysis has been written as a statistical companion for the working scientist. This handbook of data analysis with worked examples focuses on the application of mathematical and statistical techniques and the interpretation of their results. Covering the most common statistical methods for examining and exploring relationships in data, the text includes extensive examples from a variety of scientific disciplines. The chapters are organised logically, from planning an experiment, through examining and displaying the data, to constructing quantitative models. Each chapter is intended to stand alone so that casual users can refer to the section that is most appropriate to their problem. Written by a highly qualified and internationally respected author this text: Presents statistics for the non-statistician Explains a variety of methods to extract information from data Describes the application of statistical methods to the design of “performance chemicals” Emphasises the application of statistical techniques and the interpretation of their results Of practical use to chemists, biochemists, pharmacists, biologists and researchers from many other scientific disciplines in both industry and academia.

A Comprehensive Guide to Toxicology in Preclinical Drug Development

A Comprehensive Guide to Toxicology in Preclinical Drug Development
A Book

by Ali S. Faqi

  • Publisher : Academic Press
  • Release : 2012-11-16
  • Pages : 885
  • ISBN : 0123878152
  • Language : En, Es, Fr & De
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A Comprehensive Guide to Toxicology in Preclinical Drug Development is a resource for toxicologists in industry and regulatory settings, as well as directors working in contract resource organizations, who need a thorough understanding of the drug development process. Incorporating real-life case studies and examples, the book is a practical guide that outlines day-to-day activities and experiences in preclinical toxicology. This multi-contributed reference provides a detailed picture of the complex and highly interrelated activities of preclinical toxicology in both small molecules and biologics. The book discusses discovery toxicology and the international guidelines for safety evaluation, and presents traditional and nontraditional toxicology models. Chapters cover development of vaccines, oncology drugs, botanic drugs, monoclonal antibodies, and more, as well as study development and personnel, the role of imaging in preclinical evaluation, and supporting materials for IND applications. By incorporating the latest research in this area and featuring practical scenarios, this reference is a complete and actionable guide to all aspects of preclinical drug testing. Chapters written by world-renowned contributors who are experts in their fields Includes the latest research in preclinical drug testing and international guidelines Covers preclinical toxicology in small molecules and biologics in one single source

A Comprehensive Guide to Toxicology in Nonclinical Drug Development

A Comprehensive Guide to Toxicology in Nonclinical Drug Development
A Book

by Ali S. Faqi

  • Publisher : Academic Press
  • Release : 2016-11-03
  • Pages : 986
  • ISBN : 0128036214
  • Language : En, Es, Fr & De
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A Comprehensive Guide to Toxicology in Nonclinical Drug Development, Second Edition, is a valuable reference designed to provide a complete understanding of all aspects of nonclinical toxicology in the development of small molecules and biologics. This updated edition has been reorganized and expanded to include important topics such as stem cells in nonclinical toxicology, inhalation and dermal toxicology, pitfalls in drug development, biomarkers in toxicology, and more. Thoroughly updated to reflect the latest scientific advances and with increased coverage of international regulatory guidelines, this second edition is an essential and practical resource for all toxicologists involved in nonclinical testing in industry, academic, and regulatory settings. Provides unique content that is not always covered together in one comprehensive resource, including chapters on stem cells, abuse liability, biomarkers, inhalation toxicology, biostatistics, and more Updated with the latest international guidelines for nonclinical toxicology in both small and large molecules Incorporates practical examples in order to illustrate day-to-day activities and the expectations associated with working in nonclinical toxicology

Fragment-Based Drug Discovery

Fragment-Based Drug Discovery
A Practical Approach

by Edward R. Zartler,Michael Shapiro

  • Publisher : John Wiley & Sons
  • Release : 2008-11-20
  • Pages : 296
  • ISBN : 0470721561
  • Language : En, Es, Fr & De
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Fragment-based drug discovery (FBDD) is a new paradigm in drug discovery that utilizes very small molecules - fragments of larger molecules. It is a faster, cheaper, smarter way to do drug discovery, as shown by the number of pharmaceutical companies that have embraced this approach and the biotechnology companies who use fragments as their sole source of drug discovery. Fragment-Based Drug Discovery: A Practical Approach is a guide to the techniques and practice of using fragments in drug screening. The emphasis is on practical guidance, with procedures, case studies, practical tips, and contributions from industry. Topics covered include: an introduction to fragment based drug discovery, why using fragments is a more efficient process than predominant models, and what it means to have a successful FBDD effort. setting up an FBDD project library building and production NMR in fragment screening and follow up application of protein-ligand NOE matching to the rapid evaluation of fragment binding poses target immobilized NMR screening: validation and extension to membrane proteins in situ fragment-based medicinal chemistry: screening by mass spectrometry computational approaches to fragment and substructure discovery and evaluation virtual fragment scanning: current trends, applications and web based tools fragment-based lead discovery using covalent capture methods case study from industry: the identification of high affinity beta-secretase inhibitors using fragment-based lead generation With contributions from industry experts who have successfully set up an industrial fragment-based research program, Fragment-Based Drug Discovery: A Practical Approach offers essential advice to anyone embarking on drug discovery using fragments and those looking for a new approach to screening for drugs.

A Practical Guide to Combinatorial Chemistry

A Practical Guide to Combinatorial Chemistry
A Book

by Anthony W. Czarnik

  • Publisher : Acs Professional Reference Boo
  • Release : 1997
  • Pages : 450
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Combinatorial chemistry is the ability to simultaneously synthesize vast numbers of diverse compounds. Its techniques have revolutionized the drug discovery process, and are widely used throughout the biotechnology community. Aimed at a wide audience, this text is a down-to-earth introductionto small molecule combinatorial chemistry. It uses a tutorial approach to provide a detailed survey of solid-phase peptide synthesis and solution-phase synthesis. It also reviews current automated approaches and equipment for both solid- and solution-phase library synthesis.

Chemical and Structural Approaches to Rational Drug Design

Chemical and Structural Approaches to Rational Drug Design
A Book

by David B. Weiner,William V. Williams

  • Publisher : CRC Press
  • Release : 1994-11-28
  • Pages : 288
  • ISBN : 9780849378188
  • Language : En, Es, Fr & De
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This book is the first to provide both a broad overview of the current methodologies being applied to drug design and in-depth analyses of progress in specific fields. It details state-of-the-art approaches to pharmaceutical development currently used by some of the world's foremost laboratories. The book features contributors from a variety of fields, new techniques, previously unpublished data, and extensive reference lists.

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment
A Book

by Roy, Kunal

  • Publisher : IGI Global
  • Release : 2015-02-28
  • Pages : 727
  • ISBN : 1466681373
  • Language : En, Es, Fr & De
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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.

Small Animal Imaging

Small Animal Imaging
Basics and Practical Guide

by Fabian Kiessling,Bernd J. Pichler,Peter Hauff

  • Publisher : Springer
  • Release : 2017-05-22
  • Pages : 875
  • ISBN : 3319422022
  • Language : En, Es, Fr & De
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This textbook is a practical guide to the use of small animal imaging in preclinical research that will assist in the choice of imaging modality and contrast agent and in study design, experimental setup, and data evaluation. All established imaging modalities are discussed in detail, with the assistance of numerous informative illustrations. While the focus of the new edition remains on practical basics, it has been updated to encompass a variety of emerging imaging modalities, methods, and applications. Additional useful hints are also supplied on the installation of a small animal unit, study planning, animal handling, and cost-effective performance of small animal imaging. Cross-calibration methods and data postprocessing are considered in depth. This new edition of Small Animal Imaging will be an invaluable aid for researchers, students, and technicians involved in research into and applications of small animal imaging.

Drug Design

Drug Design
Structure- and Ligand-Based Approaches

by Kenneth M. Merz, Jr,Dagmar Ringe,Charles H. Reynolds

  • Publisher : Cambridge University Press
  • Release : 2010-05-31
  • Pages : 286
  • ISBN : 1107717752
  • Language : En, Es, Fr & De
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Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practising computational chemist, medicinal chemist, or structural biologist. Professor Kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems.