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Supplementary Video S2 from DINC 2.0: A New Protein–Peptide Docking Webserver Using an Incremental Approach

Year: 2024

Type: supplementary-materials

Abstract: Cross-docking with DINC. Narrated screencast demonstrating how to run cross-docking experiments with DINC 2.0 (i.e., when the ligand coordinates and conformation do not correspond to that of the ligand co-crystallized in the receptor binding site). This video tutorial demonstrates how to define specific values for "grid center" and "grid size", and how to visualize the corresponding "grid box" using the AutoDockTools software. Three different complexes are used in this tutorial (PDB codes 1OHR, 4Q5M and 1SKJ).

DOI: 10.1158/0008-5472.26318974

Authors: Dinler A. Antunes, Mark Moll, Didier Devaurs, Kyle R. Jackson, Gregory Lizée, Lydia E. Kavraki

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: gold

OpenAlex ID: W4400733602

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