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Comparative Analyses of Medicinal Chemistry and Cheminformatics Filters with Accessible Implementation in Konstanz Information Miner (KNIME)
Sebastjan Kralj, Marko Jukič, Urban Bren, 2022, original scientific article

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.
Keywords: high-throughput virtual screening, virtual screening, compound libraries, library design, compound filtering
Published in DKUM: 25.07.2023; Views: 394; Downloads: 29
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Internal oxidation of silver alloys with tellurium, selenium and sulphur
Gorazd Kosec, Ladislav Kosec, Ivan Anžel, Vasilij Gontarev, Borut Kosec, Milan Bizjak, 2005, original scientific article

Abstract: Silver alloys with tellurium, selenium and sulphur fulfil the conditions for the internal oxidation. Microstructure of these alloys consists of matrix (dilute solid solution) and particles of intermetallic compounds. Internal oxidation of ternary alloys is very similar to that of the binary alloys, but there are also distinctions in thermodynamics properties of alloying elements. At the direct oxidation of the particles of the intermetallic compound the phenomena of the selective oxidation was observed. Concentration of more reactive elements is increasing in the oxidized part of the particles of the intermetallic compound (Te in AgTeSe alloys). Therefore the precipitated oxides formed with diffusional internal oxidation are richer with less reactive alloying element (Se in AgTeSe alloy). In the precipitated oxide particles the concentration of selenium is more than twice higher than of tellurium.
Keywords: internal oxidation, silver, alloys, compound, particle
Published in DKUM: 03.07.2017; Views: 1062; Downloads: 98
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