Zobrazeno 1 - 10 of 30 pro vyhledávání: '"Jens Sadowski"'
1
Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors
Autor: Dušan Petrović, James S. Scott, Michael S. Bodnarchuk, Olivier Lorthioir, Scott Boyd, George M. Hughes, Jordan Lane, Allan Wu, David Hargreaves, James Robinson, Jens Sadowski
Publikováno v: Journal of chemical information and modeling. 62(16)
ROS1 rearrangements account for 1-2% of non-small cell lung cancer patients, yet there are no specifically designed, selective ROS1 therapies in the clinic. Previous knowledge of potent ROS1 inhibitors with selectivity over TrkA, a selected antitarge
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43c3f840f353a4182bae8a31782f88c5
https://pubmed.ncbi.nlm.nih.gov/35920716
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2
Virtual Screening Expands the Non-Natural Amino Acid Palette for Peptide Optimization
Autor: Kosala N. Amarasinghe, Leonardo De Maria, Christian Tyrchan, Leif A. Eriksson, Jens Sadowski, Dušan Petrović
Publikováno v: Journal of chemical information and modeling. 62(12)
Peptides are an important modality in drug discovery. While current peptide optimization focuses predominantly on the small number of natural and commercially available non-natural amino acids, the chemical spaces available for small molecule drug di
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b77b75577684db94eb0b2b9c4c58ad2
https://pubmed.ncbi.nlm.nih.gov/35699524
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3
Virtual Screening in the Cloud: How Big Is Big Enough?
Autor: Anthony Nicholls, José Batista, Andrew Shewmaker, Jens Sadowski, Christoph Grebner, Erik Malmerberg
Publikováno v: Journal of chemical information and modeling. 60(9)
Virtual screening is a standard tool in Computer-Assisted Drug Design (CADD). Early in a project, it is typical to use ligand-based similarity search methods to find suitable hit molecules. However, the number of compounds which can be screened and t
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7eb85c0c21b46c7c4e486ece7f59c34
https://pubmed.ncbi.nlm.nih.gov/31682421
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6
MIMUMBA Revisited: Torsion Angle Rules for Conformer Generation Derived from X-ray Structures
Autor: Jonas Bostroem, Jens Sadowski
Publikováno v: Journal of Chemical Information and Modeling. 46:2305-2309
A method has been developed which automatically generates SMARTS patterns for four-atomic torsional fragments, searches experimental structures in the Cambridge Crystallographic Database, and obtains rules for preferred torsion angles in drug-size mo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7bec5c44f7ef6641ebe51b7b41341838
https://doi.org/10.1021/ci060042s
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8
Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification
Autor: Jens Sadowski, Evgeny Byvatov, Uli Fechner, Gisbert Schneider
Publikováno v: Journal of Chemical Information and Computer Sciences. 43:1882-1889
Support vector machine (SVM) and artificial neural network (ANN) systems were applied to a drug/nondrug classification problem as an example of binary decision problems in early-phase virtual compound filtering and screening. The results indicate tha
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::530f9c4aca6d6fa82df8614d01f7b4eb
https://doi.org/10.1021/ci0341161
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