Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Stefan M. Kohlbacher"'
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-14 (2021)
Abstract QSAR methods are widely applied in the drug discovery process, both in the hit‐to‐lead and lead optimization phase, as well as in the drug-approval process. Most QSAR algorithms are limited to using molecules as input and disregard pharm
Externí odkaz:
https://doaj.org/article/672fd38461d54ceea62874e4a84ed33d
Autor:
Stefan M. Kohlbacher, Gökhan Ibis, Christian Permann, Sharon Bryant, Thierry Langer, Thomas Seidel
Publikováno v:
Molecular Informatics. 42
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::207e21a5c674fc917ab1dc1487c11c7a
https://doi.org/10.1002/minf.202200245
https://doi.org/10.1002/minf.202200245
The majority of compounds in the drug-like chemical space show flexibility regarding their three-dimensional structure which, in solution, results in an equilibrium of multiple interconvertible conformational states. Knowledge of the putative bound-s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cbf0c533ff445cbee1f2cdfa03162a11
https://doi.org/10.21203/rs.3.rs-1597257/v1
https://doi.org/10.21203/rs.3.rs-1597257/v1
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-14 (2021)
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-14 (2021)
QSAR methods are widely applied in the drug discovery process, both in the hit‐to‐lead and lead optimization phase, as well as in the drug-approval process. Most QSAR algorithms are limited to using molecules as input and disregard pharmacophores
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7b8d0f0f3095d8c4fb65d89bd50371b
https://phaidra.univie.ac.at/o:1536046
https://phaidra.univie.ac.at/o:1536046
Autor:
Oliver Wieder, Arthur Garon, Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel, Mélaine Kuenemann, Pierre Ducrot
As graph neural networks are becoming more and more powerful and useful in the field of drug discovery, many pharmaceutical companies are getting interested in utilizing these methods for their own in-house frameworks. This is especially compelling f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f75a1d5ef900f69a04491f18c1df7fde
https://doi.org/10.1016/j.ddtec.2020.11.009
https://doi.org/10.1016/j.ddtec.2020.11.009
Abstract The Tiffeneau–Demjanov rearrangement can be regarded as an interesting alternative to the more common semi-pinacol transposition. It is usually employed for ring extension but, under specific conditions, it can also be used for ring contra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3efcd851c0a2b50b99635fa22b7b855e
https://hdl.handle.net/11353/10.1076902
https://hdl.handle.net/11353/10.1076902