Progress in Computer-Aided Drug Design

Drug design, sometimes referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The most fundamental goal in drug design is to predict whether a given molecule will bind to a target and if so how strongly. Molecular mechanics or molecular dynamics are most often used to predict the conformation of the small molecule and to model conformational changes in the biological target that may occur when the small molecule binds to it. Computer-aided drug design can be used at any of the following stages of drug discovery: hit identification using virtual screening, hit-to-lead optimization of affinity and selectivity, and lead optimization of other pharmaceutical properties while maintaining affinity.


In the present book, ten typical literatures about computer-aided drug design published on international authoritative journals were selected to introduce the worldwide newest progress, which contains reviews or original researches on ligand-based drug design and structure-based drug design. We hope this book can demonstrate progress in computer-aided drug design as well as give references to the researchers, students and other related people.

Components of the Book:
  • Chapter 1
    iDrug: A Web-Accessible and Interactive Drug Discovery and Design Platform
  • Chapter 2
    Computer-Aided Molecular Design of Compounds Targeting Histone Modifying Enzymes
  • Chapter 3
    Comparative Molecular Field Analysis and Molecular Dynamics Studies of α/β Hydrolase Domain Containing 6 (ABHD6) Inhibitors
  • Chapter 4
    Multiple Target Drug Cocktail Design for Attacking the Core Network Markers of Four Cancers Using Ligand-Based and Structure-Based Virtual Screening Methods
  • Chapter 5
    CamMedNP: Building the Cameroonian 3D Structural Natural Products Database for Virtual Screening
  • Chapter 6
    A GraphBased Approach to Construct TargetFocused Libraries for Virtual Screening
  • Chapter 7
    Open Drug Discovery Toolkit (ODDT): A New Open‑Source Player in the Drug Discovery Field
  • Chapter 8
    Designing of Inhibitors against Drug Tolerant Mycobacterium Tuberculosis (H37Rv)
  • Chapter 9
    Vasorelaxing and Antihypertensive Activities of Synthesized Peptides Derived from Computer-Aided Simulation of Pepsin Hydrolysis of Yam Dioscorin
  • Chapter 10
    Polyphony: Superposition Independent Methods for Ensemble-Based Drug Discovery
Readership: Students, academics, teachers and other people attending or interested in Progress in Computer-Aided Drug Design
Xia Wang
Shanghai Key Laboratory of New Drug Design, State Key Laboratory of Bioreactor Engineering, School of Pharmacy, East China University of Science and Technology, Shanghai, China

Federico Andreoli
PhD, Department of Experimental, Diagnostic and Specialty Medicine (DIMES), Alma Mater Studiorum, University of Bologna, Bologna, Italy

Agnieszka A. Kaczor
PhD, Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Molecular Modeling Laboratory, Faculty of Pharmacy with Division of Medical Analytics, Medical University of Lublin, Lublin, Poland

Fidele Ntie-Kang
PhD, Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Halle Saale, Germany

Misagh Naderi
PhD, Department of Biological Sciences, Louisiana State University, LA, USA

William R. Pitt
Department of Biochemistry, University of Cambridge, Cambridge, UK

and more...
This Book

324pp. Published March 2016

Scientific Research Publishing, Inc.,USA

Category:Computer Science & Communications

ISBN: 978-1-61896-169-3

(Hardcover) USD 89.00

ISBN: 978-1-61896-168-6

(Paperback) USD 69.00

Authors/Editors Price: 40% off
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