Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Mikko J. Vainio"'
Autor:
Sophia Musacchio, John Mayfield, Mikko J. Vainio, Andrey Yerin, Robert M. Hanson, Dmitry Redkin
Publikováno v:
Journal of chemical information and modeling. 58(9)
The most recent version of the Cahn-Ingold-Prelog rules for the determination of stereodescriptors as described in Nomenclature of Organic Chemistry: IUPAC Recommendations and Preferred Names 2013 (the "Blue Book"; Favre and Powell. Royal Society of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::668462efe4faef1daf4e438c48224a59
https://pubmed.ncbi.nlm.nih.gov/30059222
https://pubmed.ncbi.nlm.nih.gov/30059222
Autor:
Robert M. Hanson, John Mayfield, Mikko J. Vainio, Andrey Yerin, Dmitry Redkin, Sophia Musacchio
The most recent version of the Cahn-Ingold-Prelog rules for the determination of stereodescriptors as described in Nomenclature of Organic Chemistry: IUPAC Recommendations and Preferred Names 2013 (the “Blue Book”) were analyzed by an internation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ecedf067480ce85f02e75850ad652c4f
https://doi.org/10.26434/chemrxiv.6342881
https://doi.org/10.26434/chemrxiv.6342881
Autor:
Jari Yli-Kauhaluoma, Mikko J. Vainio, Mikko Vahermo, Pia Vuorela, Leena Pohjala, Jonna Heikura, Laura H. Riihimäki-Lampén, Vesa Virtanen, Kaija H. Valkonen
Publikováno v:
Journal of Medicinal Chemistry. 53:514-518
The binding of therapeutically relevant synthetic retinoid derivatives to bovine and reindeer beta-lactoglobulin (betaLG) is demonstrated using fluorescence quenching and ultrafiltration/HPLC methods. Furthermore, synthesis of methyl (E)-3-[4-[(E)-2-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c183bde0c317e5527bce86fe9ac2890
https://doi.org/10.1021/jm901309r
https://doi.org/10.1021/jm901309r
Publikováno v:
Journal of Chemical Information and Modeling. 49:492-502
ShaEP is a tool for rigid-body superimposition and similarity evaluation of ligand-sized molecules. Molecular overlay methods traditionally work on either substructures, molecular surfaces or interaction fields, or atom-centered Gaussian functions re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd00e2eb9aa6288ec1109442ba2ea770
https://doi.org/10.1021/ci800315d
https://doi.org/10.1021/ci800315d
Autor:
Laura Riihimäki, Jonna Heikura, Pia Vuorela, Mikko J. Vainio, Kaija H. Valkonen, Vesa Virtanen
Publikováno v:
Journal of Agricultural and Food Chemistry. 56:7721-7729
In plant-based food, phenolic compounds usually do not exist in their native form, but as esters, glycosides, or polymers. The native forms, however, require deglycosylation for their intestinal absorption, and aglycone has been considered to be the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf5219583ec458c962b762051aa55ba7
https://doi.org/10.1021/jf801120a
https://doi.org/10.1021/jf801120a
Autor:
Mikko J. Vainio, Mark S. Johnson
Publikováno v:
Journal of Chemical Information and Modeling. 47:2462-2474
The task of generating a nonredundant set of low-energy conformations for small molecules is of fundamental importance for many molecular modeling and drug-design methodologies. Several approaches to conformer generation have been published. Exhausti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54e8b70ff9a98c51238d841beb46e431
https://doi.org/10.1021/ci6005646
https://doi.org/10.1021/ci6005646
Autor:
Thierry Kogej, Stefan Mundt, Georg Schmidt, Jörg Hüser, Peter J. Greasley, Jens Schamberger, Mikko J. Vainio, Niklas Blomberg
Publikováno v:
Drug discovery today. 18(19-20)
In this study, the screening collections of two major pharmaceutical companies (AstraZeneca and Bayer Pharma AG) have been compared using a 2D molecular fingerprint by a nearest neighborhood approach. Results revealed a low overlap between both colle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4808c368121cfb9e73e33366a42998ee
https://pubmed.ncbi.nlm.nih.gov/23127858
https://pubmed.ncbi.nlm.nih.gov/23127858
Publikováno v:
Journal of chemical information and modeling. 52(7)
An early stage drug discovery project needs to identify a number of chemically diverse and attractive compounds. These hit compounds are typically found through high-throughput screening campaigns. The diversity of the chemical libraries used in scre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3315c3a113080f6f7250e01f103030e6
https://pubmed.ncbi.nlm.nih.gov/22657574
https://pubmed.ncbi.nlm.nih.gov/22657574
Autor:
Päivi Järvinen, Shikhar Gupta, Pia Vuorela, Adyary Fallarero, Mark S. Johnson, C. Gopi Mohan, Mikko J. Vainio, J. Santeri Puranen, Parameswaran Saravanan
Publikováno v:
Molecular informatics. 30(8)
Recently discovered 42 AChE inhibitors binding at the catalytic and peripheral anionic site were identified on the basis of molecular docking approach, and its comparative quantitative structure-activity relationship (QSAR) models were developed. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7101e09484e26b7202347f798b545ad9
https://pubmed.ncbi.nlm.nih.gov/27467261
https://pubmed.ncbi.nlm.nih.gov/27467261
Publikováno v:
Journal of computational chemistry. 31(8)
The atom-centered partial charges-approximation is commonly used in current molecular modeling tools as a computationally inexpensive alternative to quantum mechanics for modeling electrostatics. Even today, the use of partial charges remains useful
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1476b522593506a9a02df79c290c5c28
https://pubmed.ncbi.nlm.nih.gov/20020481
https://pubmed.ncbi.nlm.nih.gov/20020481