The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study Zoltán OrgovánGyörgy G. FerenczyGyörgy M. Keserű OriginalPaper Open access 21 September 2019 Pages: 787 - 797
Discovery of a nanomolar inhibitor of the human glyoxalase-I enzyme using structure-based poly-pharmacophore modelling and molecular docking Nizar A. Al-Shar’iQosay A. Al-BalasNehad M. Ayoub OriginalPaper 19 October 2019 Pages: 799 - 815
Assessing and improving the performance of consensus docking strategies using the DockBox package Jordane PretoFrancesco Gentile OriginalPaper 01 October 2019 Pages: 817 - 829
Network-based piecewise linear regression for QSAR modelling Jonathan Cardoso-SilvaLazaros G. PapageorgiouSophia Tsoka OriginalPaper Open access 18 October 2019 Pages: 831 - 844
Repurposing of known drugs for leishmaniasis treatment using bioinformatic predictions, in vitro validations and pharmacokinetic simulations Christian BustamanteRodrigo OchoaCarlos Muskus OriginalPaper 14 October 2019 Pages: 845 - 854
www.3d-qsar.com: a web portal that brings 3-D QSAR to all electronic devices—the Py-CoMFA web application as tool to build models from pre-aligned datasets Rino Ragno OriginalPaper 08 October 2019 Pages: 855 - 864