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Home Members Secker, Christopher, Dr.

Secker, Christopher, Dr.

Contact

Room
4034
Phone
+49 30 841 85 - 386
Email
Email
Division
Parallel and Distributed Computing
Department
Supercomputing
Group
Efficient Large Scale Computing in Life Sciences

Projects

Projects as Head

HPC and Machine Learning for Drug Discovery

HPC and ML for Drug Discovery

High-performance computers are required to simulate complex systems that allow to study the behavior of molecules under real conditions. This project combines artificial...

HPC and ML for Drug Discovery

Projects as Member

Pareto-ML-Optimization-Cycle

AA1-19 Drug Candidates as Pareto Optima in Chemical Space

The search for novel drug candidates that, at the same time, act with high efficacy, comply with defined chemical properties, and also show low off-target effects can be...

AA1-19 Drug Candidates as Pareto Optima in Chemical Space

Publications

2024
AI-guided pipeline for protein–protein interaction drug discovery identifies a SARS-CoV-2 inhibitor Molecular Systems Biology, 20(4), pp. 428-457, 2024 Philipp Trepte, Christopher Secker, Julien Olivet, Jeremy Blavier, Simona Kostova, Sibusiso B Maseko, Igor Minia, Eduardo Silva Ramos, Patricia Cassonnet, Sabrina Golusik, Martina Zenkner, Stephanie Beetz, Mara J Liebich, Nadine Scharek, Anja Schütz, Marcel Sperling, Michael Lisurek, Yang Wang, Kerstin Spirohn, Tong Hao, Michael A Calderwood, David E Hill, Markus Landthaler, Soon Gang Choi, Jean-Claude Twizere, Marc Vidal, Erich E Wanker BibTeX
DOI
2023
AI-guided pipeline for protein-protein interaction drug discovery identifies a SARS-CoV-2 inhibitor bioRxiv, 2023 Philipp Trepte, Christopher Secker, Simona Kostova, Sibusiso B. Maseko, Soon Gang Choi, Jeremy Blavier, Igor Minia, Eduardo Silva Ramos, Patricia Cassonnet, Sabrina Golusik, Martina Zenkner, Stephanie Beetz, Mara J. Liebich, Nadine Scharek, Anja Schütz, Marcel Sperling, Michael Lisurek, Yang Wang, Kerstin Spirohn, Tong Hao, Michael A. Calderwood, David E. Hill, Markus Landthaler, Julien Olivet, Jean-Claude Twizere, Marc Vidal, Erich E. Wanker PDF
BibTeX
DOI
Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists Journal of Cheminformatics, Vol.15, 2023 Christopher Secker, Konstantin Fackeldey, Marcus Weber, Sourav Ray, Christoph Gorgulla, Christof Schütte BibTeX
DOI
Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists (Dataset) 2023 Christopher Secker BibTeX
DOI
URN
VirtualFlow 2.0 - The Next Generation Drug Discovery Platform Enabling Adaptive Screens of 69 Billion Molecules bioRxiv, 2023 (preprint available as ) Christoph Gorgulla, AkshatKumar Nigam, Matt Koop, Süleyman Selim Çınaroğlu, Christopher Secker, Mohammad Haddadnia, Abhishek Kumar, Yehor Malets, Alexander Hasson, Minkai Li, Ming Tang, Roni Levin-Konigsberg, Dmitry Radchenko, Aditya Kumar, Minko Gehev, Pierre-Yves Aquilanti, Henry Gabb, Amr Alhossary, Gerhard Wagner, Alán Aspuru-Guzik, Yurii S. Moroz, Konstantin Fackeldey, Haribabu Arthanari BibTeX
DOI