Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Marwin Segler"'
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-10 (2023)
Abstract The lead optimization process in drug discovery campaigns is an arduous endeavour where the input of many medicinal chemists is weighed in order to reach a desired molecular property profile. Building the expertise to successfully drive such
Externí odkaz:
https://doaj.org/article/5801f4ec45b84ee3be94cf4fc3ca5434
Autor:
Andreas Bender, Nadine Schneider, Marwin Segler, W. Patrick Walters, Ola Engkvist, Tiago Rodrigues
Publikováno v:
Nature Reviews Chemistry. 6:428-442
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8e1492fdbfc83c68d3616da5a3017d0
https://doi.org/10.1038/s41570-022-00391-9
https://doi.org/10.1038/s41570-022-00391-9
Autor:
Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Marwin Segler, Sepp Hochreiter, Günter Klambauer
Publikováno v:
Journal of Chemical Information and Modeling. 62:2111-2120
Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials. To find such routes, computer-assisted synthesis planning (CASP) methods are employed, which rely on a single-step model of chemical reactivi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09f8f7ad1eface699419e827dfe135a8
https://doi.org/10.1021/acs.jcim.1c01065
https://doi.org/10.1021/acs.jcim.1c01065
The lead optimization process in drug discovery campaigns is an arduous endeavour where the input of many medicinal chemists is weighed in order to reach a desired molecular property profile. Building the expertise to successfully drive such projects
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f62086430defc49b4637471f818b01b
https://doi.org/10.26434/chemrxiv-2023-knwnv
https://doi.org/10.26434/chemrxiv-2023-knwnv
Autor:
Cheng-Hao Liu, Maksym Korablyov, Stanisław Jastrzębski, Paweł Włodarczyk-Pruszyński, Yoshua Bengio, Marwin Segler
Publikováno v:
Journal of chemical information and modeling. 62(10)
De novo molecule design algorithms often result in chemically unfeasible or synthetically inaccessible molecules. A natural idea to mitigate this problem is to bias these algorithms toward more easily synthesizable molecules using a proxy score for s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::801c6083e906ce497a20975277c14909
https://pubmed.ncbi.nlm.nih.gov/35452226
https://pubmed.ncbi.nlm.nih.gov/35452226