ALISE program

ALISE, an innovation from our research group, is the Automated Ligand Searcher—a crucial component seamlessly integrated into the VIKING web platform. It stands as a robust virtual screening tool tailored explicitly for drug discovery. ALISE specializes in estimating the binding free energy of potential drug candidates targeted toward specific receptors. This estimation involves three sequential stages: docking, molecular dynamics simulation, and free energy perturbation. Each stage operates with increasing precision but demands progressively higher computational resources. ALISE optimizes the selection process by advancing only the most promising candidates, exhibiting favorable binding energies to subsequent stages. ALISE is an amalgamation of 10 discrete programs into a unified web application that distinguishes it. This amalgamation transforms complex methodologies into an accessible tool suitable for seasoned experts and drug development newcomers. ALISE is a sophisticated aid that simplifies and enhances the quest for potential pharmaceutical agents.

Recent Publications

Introducing the Automated Ligand Searcher, Luise Jacobsen, Jonathan Hungerland, Vladimir Bačić, Luca Gerhards, Fabian Schuhmann, Ilia A. Solov'yov, Journal of Chemical Information and Modeling, 63, 7518-7528, (2023)
Computergestütztes Screening potentiell pharmakologisch wirksamer Liganden gegen das Frühsommer-Meningoenzephalitis-Virus: Ein Vergleich verschiedener Rezeptorstrukturmodelle, Felicitas Finke, Carl von Ossietzky University, Germany, 1 — 102, Bachelor Thesis, Carl von Ossietzky University, (2023)
Design of SARS-CoV-2 Main Protease Inhibitors Using Artificial Intelligence and Molecular Dynamic Simulations, Lars Elend, Luise Jacobsen, Tim Cofala, Jonas Prellberg, Thomas Teusch, Oliver Kramer, Ilia A. Solov'yov, Molecules, 27, 4020-(1-25), (2022)
Inhibition Mechanism of Antimalarial Drugs Targeting the Cytochrome bc1 Complex, Luise Jacobsen, Peter Husen, Ilia A. Solov'yov, Journal of Chemical Information and Modeling, 61, 1334-1345, (2021)
Development of an Improved and Automated Hybrid Docking Method for Computationally Aided Drug Design, Luise Jacobsen, Odense, Denmark, 1 — 76, Masters Thesis, University of Southern Denmark, (2021)