3D QSAR/CoMFA and CoMSIA Studies on Antileukemic Steroidal Esters Coupled with Conformationally Flexible Nitrogen Mustards. - Agnes Kapou; Nikolas-P. Benetis; Serdar Durdagi; Sotiris Nikolaropoulos; Thomas M. Mavromoustakos (J. Chem. Inf. Model., 2008)

In Silico Drug Screening Approach for the Design of Magic Bullets: A Successful Example with Anti-HIV Fullerene Derivatized Amino Acids. - Serdar Durdagi; Claudiu T. Supuran; T. Amanda Strom; Nadjmeh Doostdar; Mananjali K. Kumar; Andrew R. Barron; Thomas M. Mavromoustakos; Manthos G. Papadopoulos (J. Chem. Inf. Model., 2009)

Antihypertensive Drug Valsartan in Solution and at the AT1 Receptor: Conformational Analysis, Dynamic NMR Spectroscopy, in Silico Docking, and Molecular Dynamics Simulations. - Constantinos Potamitis; Maria Zervou; Vassilis Katsiaras; Panagiotis Zoumpoulakis; Serdar Durdagi; Manthos G. Papadopoulos; Joseph M. Hayes; Simona Golic Grdadolnik; Ioanna Kyrikou; Dimitris Argyropoulos; Georgia Vatougia; Thomas M. Mavromoustakos (J. Chem. Inf. Model., 2009)

An efficient synthesis of a rationally designed 1, 5 disubstituted imidazole AT1 Angiotensin II receptor antagonist: reorientation of imidazole pharmacophore groups in losartan reserves high receptor affinity and confirms docking studies. - George Agelis; Panagiota Roumelioti; Amalia Resvani; Serdar Durdagi; Maria-Eleni Androutsou; Konstantinos Kelaidonis; Demetrios Vlahakos; Thomas M. Mavromoustakos; John Matsoukas (J. Comput. Aided Mol. Des., 2010)

Design of new secreted phospholipase A2 inhibitors based on docking calculations by modifying the pharmacophore segments of the FPL67047XX inhibitor. - Varnavas D. Mouchlis; Thomas M. Mavromoustakos; George Kokotos (J. Comput. Aided Mol. Des., 2010)

Molecular Docking and 3D-QSAR CoMFA Studies on Indole Inhibitors of GIIA Secreted Phospholipase A2. - Varnavas D. Mouchlis; Thomas M. Mavromoustakos; George Kokotos (J. Chem. Inf. Model., 2010)

Conformational analysis of the ΜΒΡ83-99 (Phe91) and ΜΒΡ83-99 (Tyr91) peptide analogues and study of their interactions with the HLA-DR2 and human TCR receptors by using Molecular Dynamics. - Constantinos Potamitis; Minos-Timotheos Matsoukas; Theodore V. Tselios; Thomas M. Mavromoustakos; Simona Golic Grdadolnik (J. Comput. Aided Mol. Des., 2011)

Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations. - Haralambos Tzoupis; Georgios Leonis; Serdar Durdagi; Varnavas D. Mouchlis; Thomas M. Mavromoustakos; Manthos G. Papadopoulos (J. Comput. Aided Mol. Des., 2011)

Binding Conformation of 2-Oxoamide Inhibitors to Group IVA Cytosolic Phospholipase A2 Determined by Molecular Docking Combined with Molecular Dynamics. - Varnavas D. Mouchlis; Vasiliki Michopoulou; Violetta Constantinou-Kokotou; Thomas M. Mavromoustakos; Edward A. Dennis; George Kokotos (J. Chem. Inf. Model., 2012)

Molecular Modeling on Pyrimidine-Urea Inhibitors of TNF-α Production: An Integrated Approach Using a Combination of Molecular Docking, Classification Techniques, and 3D-QSAR CoMSIA. - Varnavas D. Mouchlis; Georgia Melagraki; Thomas M. Mavromoustakos; George Kollias; Antreas Afantitis (J. Chem. Inf. Model., 2012)

Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1. - Eleni Vrontaki; Georgios Leonis; Manthos G. Papadopoulos; M. Simcic; Simona Golic Grdadolnik; Antreas Afantitis; Georgia Melagraki; S. K. Hadjikakou; Thomas M. Mavromoustakos (J. Chem. Inf. Model., 2012)

Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL). - Georgia Melagraki; Evangelos Ntougkos; Vagelis Rinotas; Christos Papaneophytou; Georgios Leonis; Thomas M. Mavromoustakos; George Kontopidis; Eleni Douni; Antreas Afantitis; George Kollias (PLoS Comput. Biol., 2017)

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)