Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Uta Lessel"'
Autor:
Suzanne Ackloo, Albert A. Antolin, Jose Manuel Bartolome, Hartmut Beck, Alex Bullock, Ulrich A. K. Betz, Jark Böttcher, Peter J. Brown, Menorca Chaturvedi, Alisa Crisp, Danette Daniels, Jan Dreher, Kristina Edfeldt, Aled M. Edwards, Ursula Egner, Jon Elkins, Christian Fischer, Tine Glendorf, Steven Goldberg, Ingo V. Hartung, Alexander Hillisch, Evert Homan, Stefan Knapp, Markus Köster, Oliver Krämer, Josep Llaveria, Uta Lessel, Sven Lindemann, Lars Linderoth, Hisanori Matsui, Maurice Michel, Florian Montel, Anke Mueller-Fahrnow, Susanne Müller, Dafydd R. Owen, Kumar Singh Saikatendu, Vijayaratnam Santhakumar, Wendy Sanderson, Cora Scholten, Matthieu Schapira, Sujata Sharma, Brock Shireman, Michael Sundström, Matthew H. Todd, Claudia Tredup, Jennifer Venable, Timothy M. Willson, Cheryl H. Arrowsmith
Publikováno v:
RSC Medicinal Chemistry.
Target 2035, an international federation of biomedical scientists from the public and private sectors, is leveraging ‘open’ principles to develop a pharmacological tool for every human protein.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3307d439e596fca276308b7255fe64f6
https://doi.org/10.1039/d2md00441k
https://doi.org/10.1039/d2md00441k
Autor:
Roland Pfau, Doris Riether, Marco Ferrara, Niklas Heine, Esther Schmidt, Uta Lessel, Laura Carrettoni, Chiara Marelli
Publikováno v:
Journal of chemical information and modeling. 61(12)
OX1 receptor antagonists are of interest to treat, for example, substance abuse disorders, personality disorders, eating disorders, or anxiety-related disorders. However, known dual OX1/OX2 receptor antagonists are not suitable due to their sleep-ind
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fb3faccb453d064ba2343405ccb217b
https://pubmed.ncbi.nlm.nih.gov/34817173
https://pubmed.ncbi.nlm.nih.gov/34817173
Autor:
Benjamin G. Perry, Rommie E. Amaro, Claudia R. Gordijo, Cora Scholten, Andrew R. Leach, Alexander Hillisch, Kristina Edfeldt, Johanna M. Jansen, Uta Lessel, Gerhard F. Ecker, Rima Al-awar, Matthieu Schapira, Daniel Kuhn, Masoud Vedadi, John D. Chodera, Suzanne Ackloo, Ian Dunham, Robert A. Batey, Wendy D. Cornell, Ingo Muegge, Ulrich A. K. Betz, Hatylas Azevedo, Cristian Bologa, Yoshua Bengio, Kumar Singh Saikatendu, Timothy M. Willson, Aled M. Edwards, Vijayaratnam Santhakumar, John Moult, Alpha A. Lee, Patrick Riley, Michael K. Gilson, Matthew H. Todd, Gerhard Hessler, Cheryl H. Arrowsmith, Andrea Volkamer, Tudor I. Oprea, Anders Hogner, John J. Irwin
Computational approaches in drug discovery and development hold great promise, with artificial intelligence methods undergoing widespread contemporary use, but the experimental validation of these new approaches is frequently inadequate. We are initi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1e23031ffc540b08feca94dc5f23b802
https://doi.org/10.33774/chemrxiv-2021-rzq4n
https://doi.org/10.33774/chemrxiv-2021-rzq4n
Autor:
Suzanne Ackloo, Rima Al-awar, Rommie E. Amaro, Cheryl H. Arrowsmith, Hatylas Azevedo, Robert A. Batey, Yoshua Bengio, Ulrich A.K. Betz, Cristian G. Bologa, John D. Chodera, Wendy D. Cornell, Ian Dunham, Gerhard F. Ecker, Kristina Edfeldt, Aled M. Edwards, Michael K. Gilson, Claudia R. Gordijo, Gerhard Hessler, Alexander Hillisch, Anders Hogner, John J. Irwin, Johanna M. Jansen, Daniel Kuhn, Andrew R. Leach, Alpha A. Lee, Uta Lessel, John Moult, Ingo Muegge, Tudor I. Oprea, Benjamin G. Perry, Patrick Riley, Kumar Singh Saikatendu, Vijayaratnam Santhakumar, Matthieu Schapira, Cora Scholten, Matthew H. Todd, Masoud Vedadi, Andrea Volkamer, Timothy M. Willson
Computational approaches in drug discovery and development hold great promise, with artificial intelligence methods undergoing widespread contemporary use, but the experimental validation of these new approaches is frequently inadequate. We are initi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14ff20377f97c4f069e09484e87a7f2c
https://doi.org/10.26434/chemrxiv-2021-rzq4n
https://doi.org/10.26434/chemrxiv-2021-rzq4n
Autor:
Uta Lessel, Christian Lemmen
Publikováno v:
ACS Med Chem Lett
[Image: see text] Chemical libraries are commonplace in computer-aided drug discovery, and assessing their overlap/complementarity is a routine task. For this purpose, different techniques are applied, ranging from exact matching to comparing physico
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::509b49c6b662b92581e2a0e3e11dc9f5
https://europepmc.org/articles/PMC6792285/
https://europepmc.org/articles/PMC6792285/
Publikováno v:
Drug discovery today. 24(2)
A fierce dispute has arisen between the supporters of phenotypic and target-focused screening regarding which path grants the higher probability of successful drug development. A chance to reconcile these two approaches lies in successful target deco
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e524abd9234e5110911fc2951b5fbe2
https://pubmed.ncbi.nlm.nih.gov/30359770
https://pubmed.ncbi.nlm.nih.gov/30359770
Publikováno v:
Journal of Chemical Information and Modeling
Macrocycles are of considerable interest as highly specific drug candidates, yet they challenge standard conformer generators with their large number of rotatable bonds and conformational restrictions. Here, we present a molecular dynamics-based rout
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::270a8be7adb9085713bd80054c8dedbc
https://pubmed.ncbi.nlm.nih.gov/29652495
https://pubmed.ncbi.nlm.nih.gov/29652495
Publikováno v:
Journal of Chemical Information and Modeling. 51:2156-2163
Reduced graph descriptors, like feature trees, are frequently applied in cases where the relative arrangement of functional groups is more important than exact substructure matches. Due to their ability to deal with fragmented molecules, they are wel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24b563dced08cc1a1733b52cdb9b36af
https://doi.org/10.1021/ci200014g
https://doi.org/10.1021/ci200014g
Publikováno v:
Journal of Chemical Information and Modeling. 49:270-279
Virtual combinatorial chemistry easily produces billions of compounds, for which conventional virtual screening cannot be performed even with the fastest methods available. An efficient solution for such a scenario is the generation of Fragment Space
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2933ca266680ead75980697ee5a1853e
https://doi.org/10.1021/ci800272a
https://doi.org/10.1021/ci800272a
Autor:
Dietmar Schomburg, Uta Lessel
Publikováno v:
Scopus-Elsevier
The success achieved for protein structure prediction of loop regions with insertions and deletions by knowledge-based methods depends on the quality of the underlying information, i.e. a fragment data bank as complete as possible is needed. However,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b3c9c5adac1b14df4d757235103de4a
https://doi.org/10.1093/protein/10.6.659
https://doi.org/10.1093/protein/10.6.659