Selected Publications
Ghazi Vakili M, Gorgulla C*, Snider, J, Nigam A, Bezrukov D, Varoli D, ... & Zhavoronkov A. Quantum-Computing-Enhanced Algorithm Unveils Potential KRAS inhibitors. Nat Biotechnol. 2025: doi.org/10.1038/s41587-024-02526-3 (* Co-corresponding author)
Nigam A, Hurley MF, Li F, Konkoľová E, Klíma M, Trylčová J, Gorgulla C, Aspuru-Guzik A. Application of Established Computational Techniques to Identify Potential SARS-CoV-2 Nsp14-MTase Inhibitors in Low Data Regimes. Digital Discovery 2024: doi.org/10.1039/D4DD00006D
Li F, Ackloo S, Arrowsmith CH, Ban F, …, Gorgulla C, … & Schapira M. CACHE Challenge# 1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein. Journal of Chemical Information and Modeling 2024: doi.org/10.1021/acs.jcim.4c01267
Gorgulla C*, 2023. Recent Developments in Ultralarge and Structure-Based Virtual Screening Approaches. Annu Rev Biomed Data Sci 2023: (Review) doi.org/10.1146/annurev-biodatasci-020222-025013
Maseko SB, Brammerloo Y, Van Molle I, Sogues A, Martin C, Gorgulla C, Plant E, Olivet J, Blavier J, Ntombela T, Delvigne F. Identification of Small Molecule Antivirals Against HTLV-1 by Targeting the hDLG1-Tax-1 Protein-Protein Interaction. Antiviral Res 2023: doi.org/10.1016/j.antiviral.2023.105675
Chen H, Lye MF, Gorgulla C, Ficarro SB, Cuny GD, Scott DA, Coen DM. A Small Molecule Exerts Selective Antiviral Activity by Targeting the Human Cytomegalovirus Nuclear Egress Complex. PLoS Pathog 2023: doi.org/10.1371/journal.ppat.1011781
Mu A, Wales TE, Zhou H, Draga-Coleta SV, Gorgulla C, Blackmore KA, Mittenbühler MJ, Kim CR, Bogoslavski D, Zhang Q, Wang ZF. Irisin Acts Through its Integrin Receptor in a Two-Step Process Involving Extracellular Hsp90α. Mol Cell 2023: doi.org/10.1016/j.molcel.2023.05.008
Reis J, Gorgulla C*, Massari M, Marchese S, Valente S, Noce B, Basile L, Törner R, Cox III H, Viennet T, Yang MH. Targeting ROS Production Through Inhibition of NADPH Oxidases. Nat Chem Biol 2023: doi.org/10.1038/s41589-023-01457-5 (* Co-first author)
Olivet J, Maseko SB, Volkov AN, Salehi-Ashtiani K, Das K, Calderwood MA, Twizere JC and Gorgulla C*. A systematic approach to identify host targets and rapidly deliver broad-spectrum antivirals. Molecular Therapy 2022: doi.org/10.1016/j.ymthe.2022.02.015 (* Co-corresponding author)
Gorgulla C*, Jayaraj A, Fackeldey K, Arthanari H. Emerging Frontiers in Virtual Drug Discovery: From Quantum Mechanical Methods to Deep Learning Approaches. Curr Opin Chem Biol 2022: doi.org/10.1016/j.cbpa.2022.102156 (* Co-corresponding author)
Zhang M, Gui M, Wang ZF, Gorgulla C, Yu J, Wu H, Sun ZYJ, Klenk C, Merkinger L, Morstein L, Hagn F, Plueckthun A, Brown A, Nasr ML, Wagner G. Cryo-EM Structure of an Activated GPCR-G Protein Complex in Lipid Nanodiscs. Nat Struct Mol Biol 2021: doi.org/10.1038/s41594-020-00554-6
Gorgulla C*., Boeszoermenyi A, Wang Z, Fischer PD, Coote PW, Padmanabha Das KM, Malets YS, Radchenko DS, Moroz YS, Scott DA, Fackeldey K, Hoffmann M, Iavniuk I, Wagner G, Arthanari H. An Open-Source Drug Discovery Platform Enables Ultra-Large Virtual Screens. Nature 2020: doi.org/10.1038/s41586-020-2117-z (* Co-corresponding author)
Last update: March 2025