| Title: | Comparative Analyses of Medicinal Chemistry and Cheminformatics Filters with Accessible Implementation in Konstanz Information Miner (KNIME) |
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| Authors: | ID Kralj, Sebastjan (Author)
ID Jukič, Marko (Author)
ID Bren, Urban (Author) |
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| Files: |  RAZ_Kralj_Sebastjan_2022.pdf (4,19 MB)
MD5: 8ECA951BCA28AC3E4108F634E7A70477
 https://www.mdpi.com/1422-0067/23/10/5727
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| Language: | English |
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| Work type: | Scientific work |
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| Typology: | 1.01 - Original Scientific Article |
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| Organization: | FKKT - Faculty of Chemistry and Chemical Engineering
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| Abstract: | High-throughput virtual screening (HTVS) is, in conjunction with rapid advances in computer hardware, becoming a staple in drug design research campaigns and cheminformatics. In this context, virtual compound library design becomes crucial as it generally constitutes the first step where quality filtered databases are essential for the efficient downstream research. Therefore, multiple filters for compound library design were devised and reported in the scientific literature. We collected the most common filters in medicinal chemistry (PAINS, REOS, Aggregators, van de Waterbeemd, Oprea, Fichert, Ghose, Mozzicconacci, Muegge, Egan, Murcko, Veber, Ro3, Ro4, and Ro5) to facilitate their open access use and compared them. Then, we implemented these filters in the open platform Konstanz Information Miner (KNIME) as a freely accessible and simple workflow compatible with small or large compound databases for the benefit of the readers and for the help in the early drug design steps. |
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| Keywords: | high-throughput virtual screening, virtual screening, compound libraries, library design, compound filtering |
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| Publication status: | Published |
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| Publication version: | Version of Record |
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| Publication date: | 01.01.2022 |
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| Year of publishing: | 2022 |
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| Number of pages: | 15 str. |
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| Numbering: | Vol. 23, no. 10 |
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| PID: | 20.500.12556/DKUM-84799  |
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| UDC: | 577 |
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| ISSN on article: | 1422-0067 |
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| COBISS.SI-ID: | 108738563 |
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| DOI: | 10.3390/ijms23105727 |
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| Publication date in DKUM: | 25.07.2023 |
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| Views: | 634 |
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| Downloads: | 70 |
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| Metadata: |    |
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| Categories: | Misc.
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