Molecular Docking as a Tool to Virtually Develop Drugs

Page: 754

M. Šíchoa,b and D. Svozila,b

a CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics of the Academy of Sciences of the Czech Republic, Prague, b CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague

Keywords: molecular docking, computer-aided drug design, structure-based drug design, virtual screening


Bringing a new drug to the market is a lengthy, risky and expensive endeavor. Money spent on developing new drugs keeps going up each year, which is disproportional to the number of drugs brought to the market. Therefore, it is important to find ways to reduce costs and improve the effectiveness of drug discovery and development. Underlined by fast-paced developments in algorithms and processing power of modern hardware, computational methods have shown great potential in achieving this goal and molecular docking is an important tool in this toolbox. In this work, we briefly introduce the very basic principles of molecular docking and review some important contemporary challenges and developments in this field.


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