2024

AI promoted virtual screening, structure-based hit optimization, and synthesis of novel COVID-19 S-RBD domain inhibitors.
Gkekas, I. ORCID: https://orcid.org/0009-0006-7840-6344, Katsamakas, S. ORCID: https://orcid.org/0000-0001-8715-0359, Mylonas, S. ORCID: https://orcid.org/0000-0003-2110-3618, Fotopoulou, T. ORCID: https://orcid.org/0000-0002-1315-1524, Magoulas, G.Ε. ORCID: https://orcid.org/0000-0001-8944-1635, Tenchiu, A.C. ORCID: https://orcid.org/0000-0001-8314-4242, Dimitriou, M. ORCID: https://orcid.org/0000-0001-5699-2289, Axenopoulos, A., Rossopoulou, N. ORCID: https://orcid.org/0009-0001-5755-4341, Kostova, S. ORCID: https://orcid.org/0000-0002-6842-6732, Wanker, E.E. ORCID: https://orcid.org/0000-0001-8072-1630, Katsila, T. ORCID: https://orcid.org/0000-0002-6263-4231, Papahatjis, D., Gorgoulis, V.G., Koufaki, M. ORCID: https://orcid.org/0000-0001-9351-8279, Karakasiliotis, I., Calogeropoulou, T. ORCID: https://orcid.org/0000-0002-3369-5393, Daras, P. ORCID: https://orcid.org/0000-0003-3814-6710 and Petrakis, S. ORCID: https://orcid.org/0000-0001-9094-3480
Journal of Chemical Information and Modeling 64 (22): 8562-8585. 25 November 2024

2021

Structural and functional characterization of allatostatin receptor type-C of Thaumetopoea pityocampa, a potential target for next-generation pest control agents.
Shahraki, A., Işbilir, A. ORCID: https://orcid.org/0000-0002-9629-1150, Dogan, B., Lohse, M.J. ORCID: https://orcid.org/0000-0002-0599-3510, Durdagi, S. ORCID: https://orcid.org/0000-0002-0426-0905 and Birgul-Iyison, N. ORCID: https://orcid.org/0000-0003-3511-3139
Journal of Chemical Information and Modeling 61 (2): 715-728. 22 February 2021

2005

Membrane switch hypothesis. 1. Cell density influences lateral domain structure of tumor cell membranes.
Koklic, T., Pirs, M., Zeisig, R., Abramovic, Z. and Sentjurc, M.
Journal of Chemical Information and Modeling 45 (6): 1701-1707. 28 November 2005