Key Topics in Molecular Docking for Drug Design

Molecular docking has been widely employed as a fast and inexpensive technique in the past decades, both in academic and industrial settings. Although this discipline has now had enough time to consolidate, many aspects remain challenging and there is still not a straightforward and accurate route to readily pinpoint true ligands among a set of molecules, nor to identify with precision the correct ligand conformation within the binding pocket of a given target molecule. Nevertheless, new approaches continue to be developed and the volume of published works grows at a rapid pace. In this review, we present an overview of the method and attempt to summarise recent developments regarding four main aspects of…

• AO
  Academy of Medical Sciences

  Award: ITPMZO55
• UO
  University of Cambridge
• CN
  Conselho Nacional de Desenvolvimento Científico e Tecnológico

  Award: 304059/2018-8
• FC
  Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro
• FO
  Fundação Oswaldo Cruz