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)

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)

Combined Receptor and Ligand-Based Approach to the Universal Pharmacophore Model Development for Studies of Drug Blockade to the hERG1 Pore Domain. - Serdar Durdagi; Henry J. Duff; Sergei Yu Noskov (J. Chem. Inf. Model., 2011)

Modeling of Open, Closed, and Open-Inactivated States of the hERG1 Channel: Structural Mechanisms of the State-Dependent Drug Binding. - Serdar Durdagi; Sumukh Deshpande; Henry J. Duff; Sergei Yu Noskov (J. Chem. Inf. Model., 2012)

Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human κ-Opioid Receptor Complexes. - Georgios Leonis; Aggelos Avramopoulos; Ramin Ekhteiari Salmas; Serdar Durdagi; Mine Yurtsever; Manthos G. Papadopoulos (J. Chem. Inf. Model., 2014)

Characterization, in Vivo Evaluation, and Molecular Modeling of Different Propofol-Cyclodextrin Complexes To Assess Their Drug Delivery Potential at the Blood-Brain Barrier Level. - Sergey Shityakov; Ramin Ekhteiari Salmas; Serdar Durdagi; Ellaine Salvador; Katalin Pápai; Maria Josefa Yáñez-Gascón; Horacio Pérez Sánchez; István Puskás; Norbert Roewer; Carola Förster; Jens-Albert Broscheit (J. Chem. Inf. Model., 2016)

Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR States. - Ramin Ekhteiari Salmas; Philip Seeman; Matthias Stein; Serdar Durdagi (J. Chem. Inf. Model., 2018)

Toward Understanding the Impact of Dimerization Interfaces in Angiotensin II Type 1 Receptor. - Ismail Erol; Bunyemin Cosut; Serdar Durdagi (J. Chem. Inf. Model., 2019)

Integrated Binary QSAR-Driven Virtual Screening and In Vitro Studies for Finding Novel hMAO-B-Selective Inhibitors. - Yusuf Serhat Is; Busecan Aksoydan; Murat Senturk; Mine Yurtsever; Serdar Durdagi (J. Chem. Inf. Model., 2020)

Design, Synthesis, and Molecular Modeling Studies of Novel Coumarin Carboxamide Derivatives as eEF-2K Inhibitors. - Ferah Comert Onder; Serdar Durdagi; Kader Sahin; Bulent Ozpolat; Mehmet Ay (J. Chem. Inf. Model., 2020)

Structural and Functional Characterization of Allatostatin Receptor Type-C of Thaumetopoea pityocampa, a Potential Target for Next-Generation Pest Control Agents. - Aida Shahraki; Ali Isbilir; Berna Dogan; Martin J. Lohse; Serdar Durdagi; Necla Birgul-Iyison (J. Chem. Inf. Model., 2021)

Molecular simulations reveal the impact of RAMP1 on ligand binding and dynamics of calcitonin gene-related peptide receptor (CGRPR) heterodimer. - Busecan Aksoydan; Serdar Durdagi (Comput. Biol. Medicine, 2022)

Investigating the Effect of GLU283 Protonation State on the Conformational Heterogeneity of CCR5 by Molecular Dynamics Simulations. - Berna Dogan; Serdar Durdagi (J. Chem. Inf. Model., 2024)

Improving Predictive Efficacy for Drug Resistance in Novel HIV-1 Protease Inhibitors through Transfer Learning Mechanisms. - Huseyin Tunc; Sumeyye Yilmaz; Busra Nur Darendeli Kiraz; Murat Sari; Seyfullah Enes Kotil; Özge Sensoy; Serdar Durdagi (J. Chem. Inf. Model., 2024)