Frontiers in Bioscience-Landmark (FBL) is published by IMR Press from Volume 26 Issue 5 (2021). Previous articles were published by another publisher on a subscription basis, and they are hosted by IMR Press on imrpress.com as a courtesy and upon agreement with Frontiers in Bioscience.
The basic idea behind ligand-based approaches is that the analysis of sets of molecules with experimentally determined activities can highlight those chemical features responsible for the activity changes. Historically, such approaches have been devised before structure-based methods. Nowadays, despite the ever increasing availability of experimentally determined structures, ligand-based approaches still play a major role in drug design either alone or in conjunction with structure-based efforts. This manuscript aims to provide a general overview of the main computational approaches in ligand-based drug discovery, particularly 3D QSAR methods, along with relevant references to the literature.