Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns

Vivitri Dewi Prasasty; Enade Perdana Istyastono

doi:10.1016/j.dib.2019.104607

Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns

Data Brief. 2019 Oct 4:27:104607. doi: 10.1016/j.dib.2019.104607. eCollection 2019 Dec.

Authors

Vivitri Dewi Prasasty¹, Enade Perdana Istyastono²

Affiliations

¹ Faculty of Biotechnology, Atma Jaya Catholic University of Indonesia, Jakarta, 12930, Indonesia.
² Faculty of Pharmacy, Sanata Dharma University, Paingan, Maguwoharjo, Sleman, Depok, Yogyakarta, 55282, Indonesia.

Abstract

The data presented in this article are structures of dipeptides, tripeptides and tetrapeptides constructed from all possible combinations of 20 natural and common amino acids. In total, the data contains 168400 peptides. The structures are available in their simplified molecular-input line-entry system (SMILES) and three-dimensional (3D) formats. The type of data are text files, which could be accessed and modified either by text editor applications (e.g. Notepad++) or by molecule visualization softwares (e.g., YASARA View). These structures could be used further in virtual screening campaigns in the early stage of drug discovery projects.

Keywords: Dipeptide; Drug discovery; Small peptide; Tetrapeptide; Tripeptide; Virtual screening.