Rational structure-based drug design

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.