Ten quick tips to perform meaningful and reproducible molecular docking calculations

Elvis A F Martis and Stéphane Téletchéa

PLOS Computational Biology, 2025, vol. 21, issue 5, 1-18

Abstract: Molecular docking is a useful method for predicting the binding affinity and conformation of small chemical entities to support lead optimisation. It is also used to virtually screen a large chemical database to find new chemical entities. There are several docking programs available with different algorithms and varying preparation steps. We identify ten quick tips that apply to molecular docking irrespective of the program one might choose. Our objective is to provide the beginners with important things to keep in mind while using molecular docking for their research. We aim to ensure that experts and beginners can perform molecular docking to yield biologically relevant and reproducible results.Author summary: The ten quick tips presented here are aimed at understanding the drug target thoroughly and performing molecular docking to ensure maximum precision and biological relevance. The emphasis is not on blindly trusting the results, but on thoroughly validating every step and parameter used in the docking programme. We aim to make beginners and experts aware of all the steps one needs to take care about to ensure reproducibility of the results. Further, these tips highlight the key areas to keep in mind while communicating the results to experts as well as non-experts without ambiguity.

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1013030 (text/html)
https://journals.plos.org/ploscompbiol/article/fil ... 13030&type=printable (application/pdf)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:plo:pcbi00:1013030

DOI: 10.1371/journal.pcbi.1013030

Access Statistics for this article

More articles in PLOS Computational Biology from Public Library of Science
Bibliographic data for series maintained by ploscompbiol ().