Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode. - Panagiotis Lagarias; Eleni Vrontaki; George Lambrinidis; Dimitrios Stamatis; Marino Convertino; Gabriella Ortore; Thomas M. Mavromoustakos; Karl Norbert Klotz; Antonios Kolocouris (J. Chem. Inf. Model., 2018)