Zobrazeno 1 - 10
of 49
pro vyhledávání: '"Samo Turk"'
Autor:
Samo Turk, Olivier Verlaine, Thomas Gerards, Matej Zivec, Jan Humljan, Izidor Sosič, Ana Amoroso, Astrid Zervosen, André Luxen, Bernard Joris, Stanislav Gobec
Publikováno v:
PLoS ONE, Vol 6, Iss 5, p e19418 (2011)
BACKGROUND: Penicillin-binding proteins (PBPs) are well known and validated targets for antibacterial therapy. The most important clinically used inhibitors of PBPs β-lactams inhibit transpeptidase activity of PBPs by forming a covalent penicilloyl-
Externí odkaz:
https://doaj.org/article/8739f728de1940b8ac815473f2d0405e
Publikováno v:
Journal of Chemical Information and Modeling. 58:27-35
Inspired by natural language processing techniques we here introduce Mol2vec which is an unsupervised machine learning approach to learn vector representations of molecular substructures. Similarly, to the Word2vec models where vectors of closely rel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::129757d7b9e971e18d2e4a9c9608e6ff
https://doi.org/10.1021/acs.jcim.7b00616
https://doi.org/10.1021/acs.jcim.7b00616
Publikováno v:
Journal of Medicinal Chemistry. 60:474-485
Kinome-wide screening would have the advantage of providing structure-activity relationships against hundreds of targets simultaneously. Here, we report the generation of ligand-based activity prediction models for over 280 kinases by employing Machi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7fe1c2a8f8bc90dc62327be1ddd62689
https://doi.org/10.1021/acs.jmedchem.6b01611
https://doi.org/10.1021/acs.jmedchem.6b01611
Publikováno v:
Journal of Chemical Information and Modeling. 56:335-346
The identification and design of selective compounds is important for the reduction of unwanted side effects as well as for the development of tool compounds for target validation studies. This is, in particular, true for therapeutically important pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1dbf8cc14e4c612effd78aff7f04cbdb
https://doi.org/10.1021/acs.jcim.5b00627
https://doi.org/10.1021/acs.jcim.5b00627
Publikováno v:
Journal of medicinal chemistry. 61(11)
Elimination of inadvertent binding is crucial for inhibitor design targeting conserved protein classes like kinases. Compounds in clinical trials provide a rich source for initiating drug design efforts by exploiting such secondary binding events. Co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1687177d899d7e97ceb545f468ec8dc
https://pubmed.ncbi.nlm.nih.gov/29746776
https://pubmed.ncbi.nlm.nih.gov/29746776
Publikováno v:
Journal of Chemical Information and Modeling. 55:538-549
Protein kinases are involved in a variety of diseases including cancer, inflammation, and autoimmune disorders. Although the development of new kinase inhibitors is a major focus in pharmaceutical research, a large number of kinases remained so far u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89a5fa8e8582685f022a585c983391ff
https://doi.org/10.1021/ci500624s
https://doi.org/10.1021/ci500624s
Publikováno v:
Journal of chemical information and modeling. 57(12)
Matched molecular pair (MMP) analyses are widely used in compound optimization projects to gain insights into structure-activity relationships (SAR). The analysis is traditionally done via statistical methods but can also be employed together with ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1f3be3eb2f1f2015356dc6827a60a8b
https://pubmed.ncbi.nlm.nih.gov/29131617
https://pubmed.ncbi.nlm.nih.gov/29131617
Autor:
Jure Stojan, Boris Brus, Nicolas Coquelle, Stanislav Gobec, Urban Košak, Anja Pišlar, Jacques-Philippe Colletier, Samo Turk, Janko Kos
Publikováno v:
Journal of Medicinal Chemistry
Journal of Medicinal Chemistry, American Chemical Society, 2014, 57 (19), pp.8167-79
Journal of Medicinal Chemistry, 2014, 57 (19), pp.8167-79
Journal of Medicinal Chemistry, American Chemical Society, 2014, 57 (19), pp.8167-79
Journal of Medicinal Chemistry, 2014, 57 (19), pp.8167-79
International audience; Butyrylcholinesterase (BChE) is regarded as a promising drug target as its levels and activity significantly increase in the late stages of Alzheimer's disease. To discover novel BChE inhibitors, we used a hierarchical virtual
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c5578249c8b54d28a81327a89952fd0
https://doi.org/10.1021/jm501195e
https://doi.org/10.1021/jm501195e
Publikováno v:
Medicinal Chemistry Research. 24:362-371
Toll-like receptor (TLR) 7 has an important role in immune activation processes and represents an emerging drug discovery target for the development of immunomodulators. Three-dimensional similarity-based virtual screening was performed using the Rap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::62a107565238ad539002239e483a1b61
https://doi.org/10.1007/s00044-014-1127-5
https://doi.org/10.1007/s00044-014-1127-5
Autor:
Neja Zupanec, M. Bunc, Nada Kraševec, Sabina Berne, Metka Novak, Matej Sova, Branka Korošec, Jure Stojan, Barbara Podobnik, Ljerka Lah, Radovan Komel, Stanislav Gobec, Samo Turk
Publikováno v:
Journal of Applied Microbiology. 116:955-966
Aims: CYP53A15, from the sorghum pathogen Cochliobolus lunatus, is involved in detoxification of benzoate, a key intermediate in aromatic compound metabolism in fungi. Because this enzyme is unique to fungi, it is a promising drug target in fungal pa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04042f9958fb5cf990a186f8fbbd00ed
https://doi.org/10.1111/jam.12417
https://doi.org/10.1111/jam.12417