Christoph Gorgulla
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An open-source drug discovery platform enables ultra-large virtual screens
C Gorgulla, A Boeszoermenyi, ZF Wang, PD Fischer, PW Coote, ...
Nature 580 (7805), 663-668, 2020
Cryo-EM structure of an activated GPCR–G protein complex in lipid nanodiscs
M Zhang, M Gui, ZF Wang, C Gorgulla, J Yu, H Wu, ZYJ Sun, C Klenk, ...
Nature Structural & Molecular Biology 28, 258–267, 2021
A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening
C Gorgulla, KMP Das, KE Leigh, M Cespugli, PD Fischer, ZF Wang, ...
iScience 24 (2), 102021, 2021
Non-covalent SARS-CoV-2 Mpro inhibitors developed from in silico screen hits
GG Rossetti, MA Ossorio, S Rempel, A Kratzel, VS Dionellis, S Barriot, ...
Scientific reports 12 (1), 2505, 2022
Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches
C Gorgulla, A Jayaraj, K Fackeldey, H Arthanari
Current opinion in chemical biology 69, 102156, 2022
N-Acyl homoserine lactone analog modulators of the Pseudomonas aeruginosa Rhll quorum sensing signal synthase
D Shin, C Gorgulla, ME Boursier, N Rexrode, EC Brown, H Arthanari, ...
ACS Chemical Biology 14 (10), 2305-2314, 2019
Industry applications of neutral-atom quantum computing solving independent set problems
J Wurtz, PLS Lopes, C Gorgulla, N Gemelke, A Keesling, S Wang
arXiv preprint arXiv:2205.08500v2, 2024
VirtualFlow Ants - Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization
C Gorgulla, SS Çınaroğlu, PD Fischer, K Fackeldey, G Wagner, ...
International Journal of Molecular Sciences 22 (11), 5807, 2021
A biphenyl inhibitor of eIF4E targeting an internal binding site enables the design of cell-permeable PROTAC-degraders
PD Fischer, E Papadopoulos, JM Dempersmier, ZF Wang, RP Nowak, ...
European journal of medicinal chemistry 219, 113435, 2021
Irisin acts through its integrin receptor in a two-step process involving extracellular Hsp90α
A Mu, TE Wales, H Zhou, SV Draga-Coletă, C Gorgulla, KA Blackmore, ...
Molecular Cell 83 (11), 1903-1920. e12, 2023
Accounting of receptor flexibility in ultra-large virtual screens with VirtualFlow using a grey wolf optimization method
C Gorgulla, K Fackeldey, G Wagner, H Arthanari
Supercomputing frontiers and innovations 7 (3), 4, 2020
VirtualFlow 2.0 - The Next Generation Drug Discovery Platform Enabling Adaptive Screens of 69 Billion Molecules
C Gorgulla, AK Nigam, M Koop, SS Cinaroglu, C Secker, M Haddadnia, ...
bioRxiv, 2023
Targeting ROS production through inhibition of NADPH oxidases
J Reis, C Gorgulla, M Massari, S Marchese, S Valente, B Noce, L Basile, ...
Nature Chemical Biology 19 (12), 1540-1550, 2023
Recent developments in ultralarge and structure-based virtual screening approaches
C Gorgulla
Annual Review of Biomedical Data Science 6, 229-258, 2023
A systematic approach to identify host targets and rapidly deliver broad-spectrum antivirals
J Olivet, SB Maseko, AN Volkov, ..., C Gorgulla
Molecular Therapy 30 (5), 1797-1800, 2022
Free energy methods involving Quantum Physics, Path Integrals, and virtual screenings: development, implementation and application in drug discovery
C Gorgulla
Challenges for chemistry in Ukraine after the war: Ukrainian science requires rebuilding and support
IS Kondratov, YS Moroz, C Gorgulla, OO Grygorenko, IV Komarov, ...
Proceedings of the National Academy of Sciences 119 (50), e2210686119, 2022
The generative quantum eigensolver (GQE) and its application for ground state search
K Nakaji, LB Kristensen, JA Campos-Gonzalez-Angulo, MG Vakili, ...
arXiv preprint arXiv:2401.09253, 2024
A community effort in SARS‐CoV‐2 drug discovery
J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ...
Molecular Informatics 43 (1), e202300262, 2024
Identification of small molecule antivirals against HTLV-1 by targeting the hDLG1-Tax-1 protein-protein interaction
SB Maseko, Y Brammerloo, I Van Molle, A Sogues, C Martin, C Gorgulla, ...
Antiviral research 217, 105675, 2023
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Articles 1–20