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. 2023 Jul 7:49:109386.
doi: 10.1016/j.dib.2023.109386. eCollection 2023 Aug.

A perspective on the sharing of docking data

Samia Aci-Sèche  1 , Stéphane Bourg  1 , Pascal Bonnet  1 , Joseph Rebehmed  2 , Alexandre G de Brevern  3 , Julien Diharce  3
Affiliations

A perspective on the sharing of docking data

Samia Aci-Sèche et al. Data Brief. .

Abstract

Computational approaches are nowadays largely applied in drug discovery projects. Among these, molecular docking is the most used for hit identification against a drug target protein. However, many scientists in the field shed light on the lack of availability and reproducibility of the data obtained from such studies to the whole community. Consequently, sustaining and developing the efforts toward a large and fully transparent sharing of those data could be beneficial for all researchers in drug discovery. The purpose of this article is first to propose guidelines and recommendations on the appropriate way to conduct virtual screening experiments and second to depict the current state of sharing molecular docking data. In conclusion, we have explored and proposed several prospects to enhance data sharing from docking experiment that could be developed in the foreseeable future.

Keywords: 3D coordinates; Docking; FAIR principles; Files; SDF; Sharing.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Figures

Fig 1:
Fig. 1
Scheme pointing out the main points to effectively generate and reuse relevant docking data.
See this image and copyright information in PMC

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