20.500.12556/DKUM-84799 Comparative Analyses of Medicinal Chemistry and Cheminformatics Filters with Accessible Implementation in Konstanz Information Miner (KNIME) 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. high-throughput virtual screening virtual screening compound libraries library design compound filtering kemija v medicini podatkovne baze true false true Angleški jezik Slovenski jezik Znanstveno delo 2023-07-25 16:29:45 2023-07-25 16:29:45 2023-07-26 03:08:41 0000-00-00 00:00:00 2022 0 0 15 str. no. 10 Vol. 23 2022 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 2022-01-01 577 108738563 10.3390/ijms23105727 1422-0067 RAZ_Kralj_Sebastjan_2022.pdf RAZ_Kralj_Sebastjan_2022.pdf 1 8ECA951BCA28AC3E4108F634E7A70477 68ba8d8bc3bc1c5058129e49c6cd78575e982b0e6a0330e866f26d1ba070d097 5adbdac1-2af8-11ee-bc3f-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=168989 https://www.mdpi.com/1422-0067/23/10/5727 0 71178b5b-2af8-11ee-bc3f-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=168990 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0