TY - CHAP A1 - van den Broek, Karina A1 - Epple, Matthias A1 - Kuhn, Hubert A1 - Truszkowski, Andreas A1 - Zielesny, Achim T1 - 11th German Conference on Chemoinformatics (GCC 2015). Fulda, Germany. 8–10 November 2015. Mesoscopic simulation of biomolecular systems T2 - Journal of Cheminformatics Y1 - 2016 U6 - https://doi.org/10.1186/s13321-016-0119-5 SN - 1758-2946 VL - 8 IS - 1, Supplement SP - O8 ER - TY - CHAP A1 - Bänsch, Felix A1 - Daniel, Mirco A1 - Lanig, Harald A1 - Steinbeck, Christoph A1 - Zielesny, Achim T1 - A Calculation Pipeline for Differential Molecule Pair Interaction Energies T2 - 35th Molecular Modeling Workshop Y1 - 2023 N1 - Poster Session, Abstract im Tagungsband veröffentlicht. ER - TY - JOUR A1 - Rajan, Kohulan A1 - Brinkhaus, Henning Otto A1 - Sorokina, Maria A1 - Zielesny, Achim A1 - Steinbeck, Christoph T1 - DECIMER-Segmentation: Automated extraction of chemical structure depictions from scientific literature JF - Journal of Cheminformatics Y1 - 2021 U6 - https://doi.org/10.1186/s13321-021-00496-1 VL - 13 SP - Artikelnr. 20 ER - TY - GEN A1 - Zielesny, Achim T1 - ErtlFunctionalGroupsFinder [Softwarecode, Version 1.0.2.0] N2 - Ertl algorithm for automated functional groups detection and extraction of organic molecules implemented on the basis of the Chemistry Development Kit (CDK) Y1 - 2019 UR - https://github.com/zielesny/ErtlFunctionalGroupsFinder/releases/tag/V1.0.2.0 ER - TY - JOUR A1 - Buschmann, Hans-Jürgen A1 - Wego, Andreas A1 - Zielesny, Achim A1 - Schollmeyer, Eckhard T1 - Structure, Electronic Properties and NMR-Shielding of Cucurbit[n]urils JF - Journal of inclusion phenomena and macrocyclic chemistry Y1 - 2006 U6 - https://doi.org/10.1007/s10847-005-4602-2 SN - 0923-0750 VL - 54 IS - 1-2 SP - 85 EP - 88 ER - TY - CHAP A1 - van den Broek, Karina A1 - Epple, Matthias A1 - Kuhn, Hubert A1 - Zielesny, Achim T1 - Steps Towards an Open All-in-one Rich-Client Environment for Particle-Based Mesoscopic Simulation T2 - Konferenz: GCC 2018, 14th German Conference on Chemoinformatics, 11.-13. November 2018 in Mainz Y1 - 2018 ER - TY - CHAP A1 - Stueckenschneider, Kai A1 - Zielesny, Achim A1 - Schembecker, Gerhard T1 - Adsorption of Alanine and Phenylalanine on MFI-type Zeolite: DFT Calculations and Experimental Results T2 - Konferenz: 26th Molecular Modelling Workshop 2012. 12.-14. März 2012 in Erlangen Y1 - 2012 ER - TY - CHAP A1 - van den Broek, Karina A1 - Kuhn, Hubert A1 - Zielesny, Achim A1 - Epple, Matthias T1 - Mesoscopic simulation of the membrane disrupting activity of the cyclotide Kalata B1 T2 - Konferenz: 30th Molecular Modelling Workshop 2016. 4.-6. April 2016 in Erlangen Y1 - 2016 ER - TY - JOUR A1 - Rajan, Kohulan A1 - Brinkhaus, Henning Otto A1 - Agea, M. Isabel A1 - Zielesny, Achim A1 - Steinbeck, Christoph T1 - DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications JF - Nature Communications N2 - 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 remains a challenge to automate the process of information extraction in a way that requires less manual intervention - especially the mining of chemical structure depictions. As an open-source platform that leverages recent advancements in deep learning, computer vision, and natural language processing, DECIMER.ai (Deep lEarning for Chemical IMagE Recognition) strives to automatically segment, classify, and translate chemical structure depictions from the printed literature. The segmentation and classification tools are the only openly available packages of their kind, and the optical chemical structure recognition (OCSR) core application yields outstanding performance on all benchmark datasets. The source code, the trained models and the datasets developed in this work have been published under permissive licences. An instance of the DECIMER web application is available at https://decimer.ai. KW - machine learning KW - artificial intelligence KW - AI KW - optical chemical structure recognition KW - OCSR Y1 - 2023 U6 - https://doi.org/10.1038/s41467-023-40782-0 VL - 2023 IS - 14: 5045 ER - TY - JOUR A1 - van den Broek, Karina A1 - Daniel, Mirco A1 - Epple, Matthias A1 - Schaub, Jonas A1 - Kuhn, Hubert A1 - Zielesny, Achim T1 - PSMILES – A particle-based Molecular Structure Representation for Mesoscopic Simulation JF - Konferenz: 11th International Conference on Chemical Structures, 27.-31. Mai 2018 in Noordwijkerhout, Niederlande Y1 - 2018 UR - http://www.int-conf-chem-structures.org/fileadmin/user_upload/ICCS_2018/posters/P76-Zielesny.pdf ER - TY - GEN A1 - Zielesny, Achim T1 - Computational Intelligence Packages (CIP) for Mathematica [Softwarecode, Version 3.1] Y1 - 2020 UR - https://github.com/zielesny/CIP/releases/tag/3.0 ER -