Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Janosch Menke"'
Autor:
Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-9 (2024)
Abstract One challenge that current de novo drug design models face is a disparity between the user’s expectations and the actual output of the model in practical applications. Tailoring models to better align with chemists’ implicit knowledge, e
Externí odkaz:
https://doaj.org/article/ad1a3b4ac528469290d1aca82bde37c2
Autor:
Yumeng Zhang, Janosch Menke, Jiazhen He, Eva Nittinger, Christian Tyrchan, Oliver Koch, Hongtao Zhao
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-12 (2023)
Abstract Siamese networks, representing a novel class of neural networks, consist of two identical subnetworks sharing weights but receiving different inputs. Here we present a similarity-based pairing method for generating compound pairs to train Si
Externí odkaz:
https://doaj.org/article/10381a29e0844082b6416bac76c4e32a
Autor:
Joris Mulder, Donald R. Williams, Xin Gu, Andrew Tomarken, Florian Böing-Messing, Anton Olsson-Collentine, Marlyne Meijerink-Bosman, Janosch Menke, Robbie van Aert, Jean-Paul Fox, Herbert Hoijtink, Yves Rosseel, Eric-Jan Wagenmakers, Caspar van Lissa
Publikováno v:
Journal of Statistical Software, Vol 100, Pp 1-63 (2021)
There have been considerable methodological developments of Bayes factors for hypothesis testing in the social and behavioral sciences, and related fields. This development is due to the flexibility of the Bayes factor for testing multiple hypotheses
Externí odkaz:
https://doaj.org/article/7a444cca1f334e46b688185079170bdd
Publikováno v:
Cellular Physiology and Biochemistry, Vol 55, Iss S3, Pp 14-45 (2021)
Externí odkaz:
https://doaj.org/article/7cbc02ed4d8c4eab8893c37e9a86179c
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 19, Iss , Pp 4593-4602 (2021)
Due to their desirable properties, natural products are an important ligand class for medicinal chemists. However, due to their structural distinctiveness, traditional cheminformatic approaches, like ligand-based virtual screening, often perform wors
Externí odkaz:
https://doaj.org/article/f08a6de9c6c64dd49c9c562a7aa4d9f5
Publikováno v:
Archiv der Pharmazie.
Autor:
Yumeng Zhang, Janosch Menke, Jiazhen He, Eva Nittinger, Christian Tyrchan, Oliver Koch, Hongtao Zhao
Here we present a similarity-based pairing method for generating compound pairs to train Siamese neural networks. In comparison with the conventional exhaustive pairing, it reduces the algorithm complexity from O(n2) to O(n). It also results in a bet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2cbda9710618a8ceac8c08e6df4ea0e
https://doi.org/10.21203/rs.3.rs-2247795/v1
https://doi.org/10.21203/rs.3.rs-2247795/v1
Publikováno v:
Computational and Structural Biotechnology Journal
Computational and Structural Biotechnology Journal, Vol 19, Iss, Pp 4593-4602 (2021)
Computational and Structural Biotechnology Journal, Vol 19, Iss, Pp 4593-4602 (2021)
Graphical abstract
Due to their desirable properties, natural products are an important ligand class for medicinal chemists. However, due to their structural distinctiveness, traditional cheminformatic approaches, like ligand-based virtual scree
Due to their desirable properties, natural products are an important ligand class for medicinal chemists. However, due to their structural distinctiveness, traditional cheminformatic approaches, like ligand-based virtual scree
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c7413c5734ebe6818bb438a4ffdc55f
https://doi.org/10.33774/chemrxiv-2021-p5vl3-v2
https://doi.org/10.33774/chemrxiv-2021-p5vl3-v2
Autor:
Janosch Menke, Oliver Koch
Publikováno v:
Journal of chemical information and modeling. 61(2)
Molecular fingerprints are essential for different cheminformatics approaches like similarity-based virtual screening. In this work, the concept of neural (network) fingerprints in the context of similarity search is introduced in which the activatio