In silico drug discovery and design : theory, methods, challenges, and applications

著者

    • Cavasotto, Claudio N.

書誌事項

In silico drug discovery and design : theory, methods, challenges, and applications

edited by Claudio N. Cavasotto

CRC, c2016

  • : hardback

大学図書館所蔵 件 / 全2件

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注記

Includes bibliographical references and index

内容説明・目次

内容説明

In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limitations of each methodology, and present applications to real world problems in the drug discovery arena. Special emphasis has been given to the emerging and most pressing methodological challenges in in silico drug discovery and design. The book assumes a basic knowledge of physical principles and molecular modeling. Particular attention has been paid to outline the underlying physico-chemical foundation of the methods described, thus providing the necessary background to avoid a "black-box" approach. In each self-contained chapter, this is presented together with the latest developments and applications, and the challenges that lie ahead. Assembling a unique team of experts to weigh in on the most important issues influencing modern computational drug discovery and design, this book constitutes both a desktop reference to academic and industrial researchers in the field, and a textbook for students in the area of molecular modeling and drug discovery. Comprised of 18 chapters and divided into three parts, this book: Provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design Outlines the underlying physico-chemical foundation of the methods described Presents several applications of computational methods to real world problems in the drug design field Helps to avoid a "black-box" approach to in silico drug discovery Constitutes an actual textbook for students in the area of molecular modeling and drug discovery Gives the reader the adequate background to face the current challenges of the field In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications describes the theoretical framework, methods, practical applications and case examples relevant to computer-aided drug lead discovery and design. This text will surely aid in understanding the underlying physical foundation of computational tools and their range of application, thus facilitating the interpretation of simulation results.

目次

The Physical Basis of Ligand Binding. Force-Field Representation of Biomolecular Systems. Library Design, Chemical Space, and Drug Likeness. Ligand-Based Drug Discovery and Design. Pharmacophore Modeling and Pharmacophore-Based Virtual Screening. Protein-Ligand Docking: From Basic Principles to Advanced Applications. Protein-Ligand Docking: Virtual Screening and Applications to Drug Discovery. Protein Structure Modeling in Drug Design. Implicit Solvation Methods in the Study of Ligand-Protein Interactions. Toward Complete Cellular Pocketomes and Predictive Polypharmacology. MM-GB/SA Rescoring of Docking Poses: Tricks of the Trade. Free Energy Calculations of Ligand-Protein Binding. Molecular Mechanics/Coarse-Grained Simulations as a Structural Prediction Tool for GPCRs/Ligand Complexes. Fragment-Based Methods in Drug Design. Role of Water Molecules and Hydration Properties in Modeling Ligand-Protein Interaction and Drug Design. How Protein Flexibility Can Influence Docking/Scoring Simulations. In Silico Approaches Assisting the Rational Design of Low Molecular Weight Protein-Protein Interaction Modulators. Incorporating Binding Kinetics in Drug Design.

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