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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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
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author Prasasty, Vivitri Dewi
Istyastono, Enade Perdana
author_facet Prasasty, Vivitri Dewi
Istyastono, Enade Perdana
author_sort Prasasty, Vivitri Dewi
collection PubMed
description 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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spelling pubmed-68064452019-10-25 Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns Prasasty, Vivitri Dewi Istyastono, Enade Perdana Data Brief Pharmacology, Toxicology and Pharmaceutical Science 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. Elsevier 2019-10-04 /pmc/articles/PMC6806445/ /pubmed/31656840 http://dx.doi.org/10.1016/j.dib.2019.104607 Text en © 2019 The Author(s) http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Pharmacology, Toxicology and Pharmaceutical Science
Prasasty, Vivitri Dewi
Istyastono, Enade Perdana
Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns
title Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns
title_full Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns
title_fullStr Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns
title_full_unstemmed Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns
title_short Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns
title_sort data of small peptides in smiles and three-dimensional formats for virtual screening campaigns
topic Pharmacology, Toxicology and Pharmaceutical Science
url 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
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