PFAS-Biomolecule Interactions: Case Study Using Asclepios Nodes and Automated Workflows in KNIME for Drug Discovery and Toxicology.

Autor: Papavasileiou KD; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece.; Division of Data Driven Innovation, Entelos Institute, Larnaca, Cyprus., Tsoumanis AC; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece.; Division of Data Driven Innovation, Entelos Institute, Larnaca, Cyprus., Lagarias PI; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece., Kolokathis PD; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece.; Division of Data Driven Innovation, Entelos Institute, Larnaca, Cyprus., Koutroumpa NM; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece., Melagraki G; Division of Physical Sciences & Applications, Hellenic Military Academy, Vari, Greece., Afantitis A; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus. afantitis@novamechanics.com.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece. afantitis@novamechanics.com.; Division of Data Driven Innovation, Entelos Institute, Larnaca, Cyprus. afantitis@novamechanics.com.

Publikováno v: Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2025; Vol. 2834, pp. 393-441.