Recent advances in scaffold hopping. J. Med. Chem. 60, 1238–1246. doi:
10.1021/acs.jmedchem.6b01437 Huang, S.Y., Li, M., Wang, J., and Pan, Y. (2016
). HybridDock: a hybrid protein– ligand docking protocol integrating protein- and
Author: Daniela Schuster
Publisher: Frontiers Media SA
In the current drug research environment in academia and industry, cheminformatics and virtual screening methods are well established and integrated tools. Computational tools are used to predict a compound’s 3D structure, the 3D structure and function of a pharmacological target, ligand-target interactions, binding energies, and other factors essential for a successful drug. This includes molecular properties such as solubility, logP value, susceptibility to metabolism, cell permeation, blood brain barrier permeation, interaction with drug transporters and potential off-target effects. Given that approximately 40 million unique compounds are readily available for purchase, such computational modeling and filtering tools are essential to support the drug discovery and development process. The aim of all these calculations is to focus experimental efforts on the most promising candidates and exclude problematic compounds early in the project. In this Research Topic on virtual activity predictions, we cover several aspects of this research area such as historical perspectives, data sources, ligand treatment, virtual screening methods, hit list handling and filtering.