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NEQUIM Contact System (NCS): A tool for generation and analysis of protein-ligand interaction fingerprint

12 April 2024, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

NEQUIM Contact System (NCS) is a system to generate and analyze interaction vectors of protein-ligand complexes. Core features include multiple views of vectors, multiple selection options, cluster analysis and the generation of interaction vector models. The input could be from a PDB format or from files generated by automatic docking softwares AutoDock/Vina or Surflex. Availability: The NCS is available free of charge from SourceForge web site https://sourceforge.net/projects/nequimcontacts

Keywords

Protein-Ligand interactions
interaction fingerprints
intermolecular contacts

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Comment number 1, Julio Lopes: Sep 17, 2024, 13:07

A short version of this article was published in September 2024 in the Global Journal for Research Analysis 13(9). DOI: 10.36106/gjra Available at https://www.worldwidejournals.com/global-journal-for-research-analysis-GJRA/fileview/nequim-contact-system-ncs-a-tool-for-the-generation-and-analysis-of-proteinligand-interaction-fingerprints_September_2024_1874803261_5009083.pdf

Version History

Apr 12, 2024 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2024-rsc2n
D O I: 10.26434/chemrxiv-2024-rsc2n [opens in a new tab]

Funding

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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