2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (678-681)
АУТОР(И) / AUTHOR(S): Aleksa P. Alargić, Bojan D. Levovnik, Miloš M. Svirčev
Е-АДРЕСА / E-MAIL: milos.svircev@dh.uns.ac.rs
DOI: 10.46793/ICCBI23.678A
САЖЕТАК / ABSTRACT:
In this paper, we present a novel, modular script Pharmmapper-Mass-Docker for the inverse docking workflow automation based on the pharmacophore screening results obtained on the Pharmmapper server. Pharmmapper-Mass-Docker streamlines download, manipulation, and entire inverse docking of the Pharmmapper results, encompassing essential steps like ligand/gridbox/binding site coordinate extraction (via centroid generation) and obtaining the output data ready for further comprehensive data analysis. By automating the entire inverse docking procedure, our modular script potentially enhances data management efficiency during inverse docking and reverse screening, empowering the researchers to efficiently discover and explore novel protein-ligand interactions.
КЉУЧНЕ РЕЧИ / KEYWORDS:
reverse screening, inverse docking, automation, Python, script
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