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Abstract: A conventional compound fabric was used to develop a modern, multifunctional material with an auxetic behaviour and a tailored open area for particle filtration. Such material was produced using traditional textile technology and laser cutting, to induce a rotating squares unit geometry. The behaviour was investigated of three different rotating unit cell sizes. The laser slit thickness and the length of the hinges were equal for all three-unit cells. The tensile properties, Poisson’s ratio and auxetic behaviour of the tested samples were investigated, especially the influence of longitudinal displacement on the fabric’s open area and the filtered particle sizes (average and maximum). Results show that the developed compound fabric possesses an average negative Poisson’s ratio of up to −1, depending on the applied auxetic geometry. The larger rotating cell size samples offer a higher average negative Poisson’s ratio and a higher breaking strength due to the induced slits. The findings highlight the usefulness of patterned cuts in conventional textile materials to develop advanced auxetic textile materials with tailored geometrical and mechanical properties.
Keywords: compound textile material, auxetic structure, open area, filtration, mechanical properties, Poisson’s ratio
Published in DKUM: 25.03.2025; Views: 0; Downloads: 3
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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.
Keywords: high-throughput virtual screening, virtual screening, compound libraries, library design, compound filtering
Published in DKUM: 25.07.2023; Views: 497; Downloads: 51
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