AA1 – Mechanisms of Life

Project

AA1-19

Drug Candidates as Pareto Optima in Chemical Space

Project Heads

Konstantin Fackeldey, Christof Schütte, Vikram Sunkara, Jörg Rademann, Marcus Weber, Stefanie Winkelmann

Project Members

Christopher Secker

Project Duration

01.01.2024 − 31.12.2025

Located at

ZIB

Description

Finding drug candidates with mild side effects leads to a multiobjective optimization problem (MOOP) in chemical space. An AI-based generative model will provide possible drug candidates beyond yet known chemical substances. The convergence of respective MOOP solvers will be re-framed.

External Website

https://www.zib.de/research/projects/aa1-19-drug-candidates-pareto-optima-chemical-space

Related Publications

• Secker, C., Fackeldey, K., Weber, M. et al. Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists. J Cheminform 15, 85 (2023). https://doi.org/10.1186/s13321-023-00746-4
• Ray S, Fackeldey K, Stein C, Weber M. Coarse-Grained MD Simulations of Opioid Interactions with the μ-Opioid Receptor and the Surrounding Lipid Membrane. Biophysica. 2023; 3(2):263-275. https://doi.org/10.3390/biophysica3020017
• Donati, L., Fackeldey, K. & Weber, M. Augmented ant colony algorithm for virtual drug discovery. J Math Chem 62, 367–385 (2024). https://doi.org/10.1007/s10910-023-01549-6
• Gorgulla C, Nigam AK, Koop M, Çınaroğlu SS, Secker C, […], Fackeldey K et al. VirtualFlow 2.0 – The Next Generation Drug Discovery Platform Enabling Adaptive Screens of 69 Billion Molecules. bioRxiv (2023). https://doi.org/10.1101/2023.04.25.537981

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