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

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 sys...

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Detalles Bibliográficos
Autores principales: Prasasty, Vivitri Dewi, Istyastono, Enade Perdana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2019
Materias:
Pharmacology, Toxicology and Pharmaceutical Science
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6806445/
https://www.ncbi.nlm.nih.gov/pubmed/31656840
http://dx.doi.org/10.1016/j.dib.2019.104607
Descripción
Sumario: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.

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