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Structure-based Design of Drugs and Other Bioactive Molecules

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Drug design is a complex, challenging, and innovative research area. Structure-based molecular design has transformed the drug discovery approach in modern medicine. Traditionally, focus has been placed on computational, structural, or synthetic methods only in isolation. This one-of-a-kind guide integrates all three skill sets for a complete picture of contemporary structure-based design.

This practical approach provides the tools to develop a high-affinity ligand with drug-like properties for a given drug target for which a high-resolution structure exists. The authors use numerous examples of recently developed drugs to present “best practice” methods in structure-based drug design with both newcomers and practicing researchers in mind. By way of a carefully balanced mid of theoretical background and case studies from medicinal chemistry applications, readers will quickly and efficiently master the basic skills of successful drug design.

This book is aimed at new and active medicinal chemists, biochemists, pharmacologists, natural product chemists and those working in drug discovery in the pharmaceutical industry. It is highly recommended as a desk reference to guide students in medicinal and chemical sciences as well as to aid researchers engaged in drug design today.

Author Biographies

Arun K. Ghosh

Arun K. Ghosh

Arun K. Ghosh received his BS and MS in Chemistry at the University of Calcutta and the Indian Institute of Technology, Kanpur, respectively. He obtained his Ph.D. (1985) at the University of Pittsburgh. He then pursued postdoctoral research at Harvard University (1985-1988). He was a research fellow at Merck Research Laboratories prior to joining the University of Illinois, Chicago as an assistant Professor in 1994. In 2005, he moved to Purdue University where he is currently the Ian P. Rothwell Distinguished Professor of Chemistry and Medicinal Chemistry. His notable honors include: ACS Medicinal Chemistry Hall of Fame, National Institutes of Health MERIT Award, CRSI medal from the Chemical Research Society of India, IUPAC Richter Award, Arthur C. Cope Scholar Award, Robert Scarborough Medicinal Chemistry Award, American Association for the Advancement of Science, University of Illinois University Scholar, National Merit Scholar of India. He has published over 260 research papers, edited a book on aspartic acid proteases and holds numerous patents. Professor Ghosh's research interests include diverse areas of organic, bioorganic, and medicinal chemistry with particular emphasis on organic synthesis and protein-structure-based design of biomolecules.

Sandra Gemma

Sandra Gemma

Sandra Gemma received her Laurea in Pharmacy at the University of Siena in 1998. In January 2003, she received her PhD in Medicinal Chemistry at the same University. She pursued her postdoctoral research at the Department of Pharmaceutical and Applied Chemistry at Siena University. In 2004, she was postdoctoral research fellow at the Department of Chemistry of the University of Illinois at Chicago in Professor Ghosh’s laboratories. From 2006 to present she is a permanent researcher at the University of Siena, Faculty of Pharmacy. In 2008 and 2012 she was a visiting scientist in the Department of Chemistry at Purdue University in Professor Ghosh’s research group. Dr. Gemma has published over 60 research papers.  Her research activity is currently focused on the synthesis of ligands for GPCRs and ion channels, structure and ligand-based development of antivirals and antimalarial agents. 

From Traditional Medicine to Modern Drugs: Historical Perspective of Structure-Based Drug Design


  • Design of Inhibitors of Aspartic Acid Proteases
  • Design of Serine Protease Inhibitors
  • Design of Proteosome Inhibitors
  • Design of Cysteine Protease Inhibitors
  • Design of Metalloprotease Inhibitors
  • Structure-Based Design of Protein Kinase Inhibitors
  • Protein X-Ray Crystallography in Structure-Based Drug Design
  • Structure-Based Design Strategies for Targeting G-Protein Coupled Receptors (GPCRs)
  • Angiotensin-Converting Enzyme Inhibitors for the Treatment of Hypertension: Design and Discovery of Captopril
  • HIV-1 Protease Inhibitors for the Treatment of HIV Infection and AIDS: Design of Saquinavir, and Darunavir
  • Protein Kinase Inhibitor Drugs for Targeted Cancer Therapy: Design and Discovery of Imatinib, Nilotinib and Dasatinib
  • NS3/4A Serine Protease Inhibitors for the Treatment of HCV: Design and Discovery of Boceprevir and Telaprevir
  • Proteasome Inhibitors for the Treatment of Relapsed Multiple Myeloma: Design and Discovery of Bortezomib and Carfilzomib
  • Direct Thrombin Inhibitors as Anticoagulant Drugs
  • Non-Nucleoside HIV Reverse Transcriptase Inhibitors for the Treatment of HIV/AIDS: Design and Development of Etravirine
  • Discovery of Aliskiren: First in Class Inhibitor of Renin
  • Structure-Based Discovery of Neuraminidase Inhibitors against Influenza Virus Pandemics Threaten
  • Carbonic Anhydrase Inhibitors for the Treatment of Glaucoma
  • Beta-Secretase Inhibitors for the Treatment of Alzheimer's Disease: Preclinical and Clinical Inhibitors

Chinese Edition of Structure-based Design of Drugs and Other Bioactive Molecules