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Pharmacophores and Pharmacophore Searches
This handbook is the first to address the practical aspects of this novel method. It provides a complete overview of the field and progresses from general considerations to real life scenarios in drug discovery research. Starting with an introductory historical overview, the authors move on to discuss ligand-based approaches, including 3D pharmacophores and 4D QSAR, as well as the concept and application of pseudoreceptors. The next section on structure-based approaches includes pharmcophores from ligand-protein complexes, FLIP and 3D protein-ligand binding interactions. The whole is rounded off with a complete section devoted to applications and examples, including modeling of ADME properties. With its critical evaluation of pharmacophore-based strategies, this book represents a valuable aid for project leaders and decision-makers in the pharmaceutical industry, as well as pharmacologists, and medicinal and chemists.
Data Mining in Drug Discovery
Written for drug developers rather than computer scientists, this monograph adopts a systematic approach to mining scientifi c data sources, covering all key steps in rational drug discovery, from compound screening to lead compound selection and personalized medicine. Clearly divided into four sections, the first part discusses the different data sources available, both commercial and non-commercial, while the next section looks at the role and value of data mining in drug discovery. The third part compares the most common applications and strategies for polypharmacology, where data mining can substantially enhance the research effort. The final section of the book is devoted to systems biology approaches for compound testing. Throughout the book, industrial and academic drug discovery strategies are addressed, with contributors coming from both areas, enabling an informed decision on when and which data mining tools to use for one's own drug discovery project.
Computational Medicinal Chemistry for Drug Discovery
Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
Molecular Modeling and Prediction of Bioactivity
Much of chemistry, molecular biology, and drug design, are centered around the relationships between chemical structure and measured properties of compounds and polymers, such as viscosity, acidity, solubility, toxicity, enzyme binding, and membrane penetration. For any set of compounds, these relationships are by necessity complicated, particularly when the properties are of biological nature. To investigate and utilize such complicated relationships, henceforth abbreviated SAR for structure-activity relationships, and QSAR for quantitative SAR, we need a description of the variation in chemical structure of relevant compounds and biological targets, good measures of the biological properti...
Logic-Based Program Synthesis and Transformation
This book constitutes the refereed proceedings of the 33rd International Symposium on Logic-Based Program Synthesis and Transformation, LOPSTR 2023, held in Cascais, Portugal, during October 23-24, 2023. The 8 full papers and 4 short papers included in this book were carefully reviewed and selected from 29 submissions. They were organized in topical sections as follows: Horn Clauses Analysis, Transformation and Synthesis; Static analysis and Type systems; Unification and substitution in (C)LP; and Knowledge representation and AI-based learning.
Handbook of Research on Mobile Software Engineering: Design, Implementation, and Emergent Applications
The popularity of an increasing number of mobile devices, such as PDAs, laptops, smart phones, and tablet computers, has made the mobile device the central method of communication in many societies. These devices may be used as electronic wallets, social networking tools, or may serve as a person’s main access point to the World Wide Web. The Handbook of Research on Mobile Software Engineering: Design, Implementation, and Emergent Applications highlights state-of-the-art research concerning the key issues surrounding current and future challenges associated with the software engineering of mobile systems and related emergent applications. This handbook addresses gaps in the literature within the area of software engineering and the mobile computing world.
