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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-12-01
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| Series: | Data in Brief |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S235234091930962X |
| _version_ | 1811191805803233280 |
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| author | Vivitri Dewi Prasasty Enade Perdana Istyastono |
| author_facet | Vivitri Dewi Prasasty Enade Perdana Istyastono |
| author_sort | Vivitri Dewi Prasasty |
| collection | DOAJ |
| 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. Keywords: Small peptide, Drug discovery, Virtual screening, Dipeptide, Tripeptide, Tetrapeptide |
| first_indexed | 2024-04-11T23:43:06Z |
| format | Article |
| id | doaj.art-37d5a5d32cf64b7f9223e21eb7076beb |
| institution | Directory Open Access Journal |
| issn | 2352-3409 |
| language | English |
| last_indexed | 2024-04-11T23:43:06Z |
| publishDate | 2019-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj.art-37d5a5d32cf64b7f9223e21eb7076beb2022-12-22T03:56:44ZengElsevierData in Brief2352-34092019-12-0127Data of small peptides in SMILES and three-dimensional formats for virtual screening campaignsVivitri Dewi Prasasty0Enade Perdana Istyastono1Faculty of Biotechnology, Atma Jaya Catholic University of Indonesia, Jakarta, 12930, IndonesiaFaculty of Pharmacy, Sanata Dharma University, Paingan, Maguwoharjo, Sleman, Depok, Yogyakarta, 55282, Indonesia; Corresponding author.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: Small peptide, Drug discovery, Virtual screening, Dipeptide, Tripeptide, Tetrapeptidehttp://www.sciencedirect.com/science/article/pii/S235234091930962X |
| spellingShingle | Vivitri Dewi Prasasty Enade Perdana Istyastono Data of small peptides in SMILES and three-dimensional formats for virtual screening campaigns Data in Brief |
| 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 |
| url | http://www.sciencedirect.com/science/article/pii/S235234091930962X |
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