Rational structure-based drug design

Varun Khanna, Shoba Ranganathan, Nikolai Petrovsky

    Research output: Chapter in Book/Report/Conference proceedingChapter

    5 Citations (Scopus)


    Structure-based drug design (SBDD) is an important technique in computer-aided drug design, which utilises structural information of a targeted protein to elucidate novel drug-like compounds. This rapidly advancing technique has bought new breakthroughs in the pharmaceutical industry. Burgeoning structural information on proteins and small molecules has provided the scientific community with many new drug targets and novel opportunities for future drug discovery. This article provides a comprehensive overview of the current status of in silico SBDD and discusses the current challenges and limitations. Key strategies in the field of SBDD will be illustrated through a case study that explores the design of anti-malarial drugs targeting Plasmodium falciparum hemoglobin degrading enzyme Plasmepsin II.

    Original languageEnglish
    Title of host publicationEncyclopedia of bioinformatics and computational biology
    Subtitle of host publicationABC of Bioinformatics
    EditorsShoba Ranganathan, Michael Gribskov, Kenta Nakai, Christian Schönbach
    Place of PublicationAmsterdam
    Number of pages16
    ISBN (Electronic)9780128114322
    ISBN (Print)9780128114148
    Publication statusPublished - 2019


    • Computational aided drug design
    • De novo design
    • Focused library design
    • High-throughput virtual screening
    • Malaria
    • Molecular docking
    • Plasmepsin ii
    • Protein modeling
    • Structure-based drug design
    • Target selection


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