A perspective on the sharing of docking data

Samia Aci-Sèche; Stéphane Bourg; Pascal Bonnet; Joseph Rebehmed; Alexandre G de Brevern; Julien Diharce

doi:10.1016/j.dib.2023.109386

A perspective on the sharing of docking data

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

Authors

Samia Aci-Sèche¹, Stéphane Bourg¹, Pascal Bonnet¹, Joseph Rebehmed², Alexandre G de Brevern³, Julien Diharce³

Affiliations

¹ Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, Orléans Cedex 2, 45067, France.
² Department of Computer Science and Mathematics, Lebanese, American University, Beirut, Lebanon.
³ Université Paris Cité and Université des Antilles and Université de la Réunion, INSERM, Biologie Intégrée du Globule Rouge, UMR_S 1134, DSIMB Bioinformatics team, 75014 Paris, France.

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.