{"id":87,"date":"2025-06-26T06:18:58","date_gmt":"2025-06-26T04:18:58","guid":{"rendered":"https:\/\/sites.uef.fi\/ddmm-mcos\/?page_id=87"},"modified":"2026-03-11T18:24:45","modified_gmt":"2026-03-11T16:24:45","slug":"drug-design-molecular-modeling-ddmm","status":"publish","type":"page","link":"https:\/\/sites.uef.fi\/ddmm-mcos\/drug-design-molecular-modeling-ddmm\/","title":{"rendered":"Drug Design & Molecular Modeling (DDMM)"},"content":{"rendered":"\n

The Modelling Group at UEF is capable of performing virtual screening tasks such as hit finding to assess the druggability of a given target protein. The group has over 30 years of experience in computerized follow-up studies, including hit optimization and scaffold hopping, utilizing methods such as docking, QSAR, QM, and pharmacophore-based approaches.<\/p>\n\n\n\n

In academic collaborations, one of our key roles is to rationalize and visualize protein\u2013ligand interactions that underlie experimentally observed phenomena.<\/p>\n\n\n\n

UEF\u2019s School of Pharmacy offers a broad selection of molecular modeling software for molecular docking (e.g., Glide, LigandScout, AutoDock) and molecular dynamics simulations (e.g., GROMACS, Desmond). Additionally, our in-house developed tool, ViViD-Screen, leverages AI to accelerate conventional docking workflows.<\/p>\n\n\n\n

We have access to small molecule databases and the LUMI supercomputing infrastructure\u2014one of the EuroHPC world-class supercomputers and a leading platform for artificial intelligence\u2014provided by CSC, the Finnish supercomputing center. As an academic group, we are a CSC customer and already have allocated CPU time available.<\/p>\n\n\n\n

\n

Contact Information<\/h2>\n \n
\n
\n \"Antti\"\n <\/div>\n\n
\n

Antti Poso<\/p>\n \n

Professor<\/p>\n \n

UEF \/ School of Pharmacy<\/p>\n \n

antti.poso[at]uef.fi<\/p>\n \n <\/div>\n <\/div>\n

\n
\n \"Tuomo\"\n <\/div>\n\n
\n

Tuomo Laitinen<\/p>\n \n

Senior Researcher<\/p>\n \n

UEF \/ School of Pharmacy<\/p>\n \n

tuomo.laitinen[at]uef.fi<\/p>\n \n <\/div>\n <\/div>\n

\n
\n \"Arun\"\n <\/div>\n\n
\n

Arun Tonduru<\/p>\n \n

Postdoctoral Researcher<\/p>\n \n

UEF \/ School of Pharmacy<\/p>\n \n

arun.tonduru[at]uef.fi<\/p>\n \n <\/div>\n <\/div>\n <\/div>\n","protected":false},"excerpt":{"rendered":"

The Modelling Group at UEF is capable of performing virtual screening tasks such as hit finding to assess the druggability of a given target protein. The group has over 30 years of experience in computerized follow-up studies, including hit optimization and scaffold hopping, utilizing methods such as docking, QSAR, QM, and pharmacophore-based approaches. In academic collaborations, one of our key roles […]<\/p>\n","protected":false},"author":1241,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"footnotes":""},"class_list":["post-87","page","type-page","status-publish","hentry"],"acf":[],"yoast_head":"\nDrug Design & Molecular Modeling (DDMM) - DDCB - Drug Design and Synthesis<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/sites.uef.fi\/ddmm-mcos\/drug-design-molecular-modeling-ddmm\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Drug Design & Molecular Modeling (DDMM) - DDCB - Drug Design and Synthesis\" \/>\n<meta property=\"og:description\" content=\"The Modelling Group at UEF is capable of performing virtual screening tasks such as hit finding to assess the druggability of a given target protein. 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