Zobrazeno 1 - 10
of 311
pro vyhledávání: '"Zielesny, A."'
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-19 (2024)
Abstract An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer st
Externí odkaz:
https://doaj.org/article/421537d8237e4a23b8151bb15a6f9eb2
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-11 (2024)
Abstract Accurate recognition of hand-drawn chemical structures is crucial for digitising hand-written chemical information in traditional laboratory notebooks or facilitating stylus-based structure entry on tablets or smartphones. However, the inher
Externí odkaz:
https://doaj.org/article/77c177aaf2b045dbaccca5fae3895814
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-18 (2023)
Abstract The number of publications describing chemical structures has increased steadily over the last decades. However, the majority of published chemical information is currently not available in machine-readable form in public databases. It remai
Externí odkaz:
https://doaj.org/article/8842925cd3054b7f8e7bd34999bfbca2
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-10 (2023)
Abstract The influence of molecular fragmentation and parameter settings on a mesoscopic dissipative particle dynamics (DPD) simulation of lamellar bilayer formation for a C10E4/water mixture is studied. A “bottom-up” decomposition of C10E4 into
Externí odkaz:
https://doaj.org/article/bab3328aa8a746e3b4d4264736d4d62f
Autor:
Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-14 (2023)
Abstract Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process. It involves repeated sequences of implementing a rule set, ap
Externí odkaz:
https://doaj.org/article/4acfd4152c5a425080b1cc7e9310b642
Autor:
Brinkhaus, Henning Otto, Rajan, Kohulan, Schaub, Jonas, Zielesny, Achim, Steinbeck, Christoph
Publikováno v:
In Current Opinion in Structural Biology April 2023 79
Publikováno v:
Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-25 (2022)
Abstract The concept of molecular scaffolds as defining core structures of organic molecules is utilised in many areas of chemistry and cheminformatics, e.g. drug design, chemical classification, or the analysis of high-throughput screening data. Her
Externí odkaz:
https://doaj.org/article/c774b0612bab470cabc8acf1dbb99d5a
Akademický článek
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Akademický článek
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Publikováno v:
Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-7 (2022)
Abstract The development of deep learning-based optical chemical structure recognition (OCSR) systems has led to a need for datasets of chemical structure depictions. The diversity of the features in the training data is an important factor for the g
Externí odkaz:
https://doaj.org/article/096de17f9e9246b2b1b5954e329407d5