Berlin 2024 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 4: Computational Biophysics I
BP 4.9: Vortrag
Montag, 18. März 2024, 17:15–17:30, H 0112
Introducing the Automated Ligand Searcher — Luise Jacobsen1, Jonathan Hungerland2, •Vladimir Bačić2, Luca Gerhards2, Fabian Schuhmann3, and Ilia A. Solov'yov2 — 1Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, 5230 Odense M, Denmark — 2Institute of Physics, Carl von Ossietzky Universität, 26129 Oldenburg, Germany — 3Niels Bohr International Academy, Niels Bohr Institute, University of Copenhagen, 2100 Copenhagen, Denmark
The Automated Ligand Searcher (ALISE) is designed as an automated computational drug discovery tool. To approximate the binding free energy of ligands to a receptor, ALISE includes a three-stage workflow, with each stage involving an increasingly sophisticated computational method: molecular docking, molecular dynamics, and free energy perturbation, respectively. To narrow the number of potential ligands, poorly performing ligands are gradually segregated out. The performance and usability of ALISE are benchmarked for a case study containing known active ligands and decoys for the HIV protease. The example illustrates that ALISE filters the decoys successfully and demonstrates that the automation, comprehensiveness, and user-friendliness of the software make it a valuable tool for improved and faster drug development workflows.