Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Sami T. Kurkinen"'
Autor:
Elmeri M. Jokinen, Miika Niemeläinen, Sami T. Kurkinen, Jukka V. Lehtonen, Sakari Lätti, Pekka A. Postila, Olli T. Pentikäinen, Sanna P. Niinivehmas
Publikováno v:
Molecules, Vol 28, Iss 8, p 3420 (2023)
Molecular docking is a key method used in virtual screening (VS) campaigns to identify small-molecule ligands for drug discovery targets. While docking provides a tangible way to understand and predict the protein-ligand complex formation, the dockin
Externí odkaz:
https://doaj.org/article/def2c2d7cd9d43a18836191ef31d6b7a
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
The COVID-19 pandemic, caused by novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is a severe global health crisis now. SARS-CoV-2 utilizes its Spike protein receptor-binding domain (S-protein) to invade human cell through binding
Externí odkaz:
https://doaj.org/article/12d67effe17b41ff83ffc64f025b4a16
Autor:
Sami T. Kurkinen, Sanna Niinivehmas, Mira Ahinko, Sakari Lätti, Olli T. Pentikäinen, Pekka A. Postila
Publikováno v:
Frontiers in Pharmacology, Vol 9 (2018)
Despite the large computational costs of molecular docking, the default scoring functions are often unable to recognize the active hits from the inactive molecules in large-scale virtual screening experiments. Thus, even though a correct binding pose
Externí odkaz:
https://doaj.org/article/a067cc41dd35456c9ed5bc6c29ad1c43
Publikováno v:
IEEE/ACM Transactions on Computational Biology and Bioinformatics. 18:1281-1289
The novel SARS-CoV-2 uses ACE2 (Angiotensin-Converting Enzyme 2) receptor as an entry point. Insights on S protein receptor-binding domain (RBD) interaction with ACE2 receptor and drug repurposing has accelerated drug discovery for the novel SARS-CoV
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a307746f221a97abb2964cf2a56d9ef5
https://doi.org/10.1109/tcbb.2021.3076259
https://doi.org/10.1109/tcbb.2021.3076259
Publikováno v:
International Journal of Molecular Sciences; Volume 23; Issue 14; Pages: 7871
Despite the pivotal role of molecular docking in modern drug discovery, the default docking scoring functions often fail to recognize active ligands in virtual screening campaigns. Negative image-based rescoring improves docking enrichment by compari
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=multidiscipl::53dce398569183ade3eb7a3427f3ba4a
Publikováno v:
International journal of molecular sciences. 23(14)
Despite the pivotal role of molecular docking in modern drug discovery, the default docking scoring functions often fail to recognize active ligands in virtual screening campaigns. Negative image-based rescoring improves docking enrichment by compari
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::074c265894ed56bfa6beb4e16cd99dd9
https://pubmed.ncbi.nlm.nih.gov/35887220
https://pubmed.ncbi.nlm.nih.gov/35887220
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 2266
Rational drug discovery relies heavily on molecular docking-based virtual screening, which samples flexibly the ligand binding poses against the target protein's structure. The upside of flexible docking is that the geometries of the generated dockin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::909ca1cad22fa9714d2e3bd44587df1e
https://pubmed.ncbi.nlm.nih.gov/33759124
https://pubmed.ncbi.nlm.nih.gov/33759124
Publikováno v:
Methods in Molecular Biology ISBN: 9781071612088
Rational drug discovery relies heavily on molecular docking-based virtual screening, which samples flexibly the ligand binding poses against the target protein's structure. The upside of flexible docking is that the geometries of the generated dockin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8e02393cb8964af7bdba76295591e789
https://doi.org/10.1007/978-1-0716-1209-5_7
https://doi.org/10.1007/978-1-0716-1209-5_7
Autor:
Sauli Haataja, Olli T. Pentikäinen, Santeri Maatsola, Marica T. Engström, Juha-Pekka Salminen, Sami T. Kurkinen, Thomas K.M. Nyholm
Publikováno v:
Antibiotics
Antibiotics, Vol 9, Iss 930, p 930 (2020)
Volume 9
Issue 12
Antibiotics, Vol 9, Iss 930, p 930 (2020)
Volume 9
Issue 12
Streptococcus pneumoniae causes invasive infections such as otitis media, pneumonia and meningitis. It produces the pneumolysin (Ply) toxin, which forms a pore onto the host cell membrane and has multiple functions in the pathogenesis of S. pneumonia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5408fef09a6b39cdaa5edb95a77888ce
http://europepmc.org/articles/PMC7766327
http://europepmc.org/articles/PMC7766327
Autor:
Sami T. Kurkinen, Olli T. Pentikäinen, Santeri Maatsola, Marica T. Engström, Sauli Haataja, Juha-Pekka Salminen, Thomas K.M. Nyholm
Streptococcus pneumoniae causes invasive infections such as otitis media, pneumonia and meningitis. It produces pneumolysin (Ply) toxin, which forms a pore to host cell membrane and has multiple functions in S. pneumoniae pathogenesis. The Ply C-term
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::363887fe4bb7837711515cf864f9813d
https://doi.org/10.20944/preprints202011.0408.v1
https://doi.org/10.20944/preprints202011.0408.v1