AQUA-DUCT 1.0: structural and functional analysis of macromolecules from an intramolecular voids perspective

• DOI: 10.1093/bioinformatics/btz946
• Publication Date: 2019-12-17T20:17:10Z
• Authors: Tomasz Magdziarz; Karolina Mitusińska; Maria Bzówka; Agata Raczyńska; Agnieszka Stańczak; Michał Banas; Weronika Bagrowska; Artur Góra
• Keywords: 0303 health sciences; 03 medical and health sciences; Macromolecular Substances; Proteins; Ligands; Protein Engineering; Applications Notes; Software

Abstract Motivation Tunnels, pores, channels, pockets and cavities contribute to proteins architecture performance. However, analysis characteristics of transportation pathways internal binding are performed separately. We aimed provide universal tool for integral interior with access detailed information on the ligands phenomena preferences. Results AQUA-DUCT version 1.0 is a comprehensive method macromolecules from intramolecular voids perspective using small as molecular probes. This gives insight into several properties facilitates protein engineering drug design by combination tracking local mapping approach ligands. Availability implementation http://www.aquaduct.pl. Supplementary data available at Bioinformatics online.