Zobrazeno 1 - 10
of 34
pro vyhledávání: '"Dudgeon, Tim"'
Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease.
Autor:
Bray, Simon1 (AUTHOR) sbray@informatik.uni-freiburg.de, Dudgeon, Tim2 (AUTHOR), Skyner, Rachael3,4 (AUTHOR), Backofen, Rolf1,5 (AUTHOR), Grüning, Björn1 (AUTHOR), von Delft, Frank3,4,6,7 (AUTHOR)
Publikováno v:
Journal of Cheminformatics. 4/12/2022, Vol. 14 Issue 1, p1-13. 13p.
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Additional file 1: Fig. S1. Fragments used as a basis for the virtual screening. Table S1. 99th percentile of TransFS and SuCOS scores per fragment. Fig. S2. Top scoring compounds by dcTMD. Table S2. Links for accessing the workflows.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2eaaf19498807728b8794a58575e96f6
Autor:
Exner, Thomas, Florean, Oana, Farcal, Lucian, Jennen, Danyel, Martens, Marvin, Sarimveis, Haralambos, Doganis, Philip, Raza, Atif, Dudgeon, Tim, Geerke, Daan, Spjuth, Ola
The Implementation Challenge was created to select external tools and services, especially in areas of risk assessment, not completely covered by the OpenRiskNet consortium, to be prioritised for their integration into the e-infrastructure. Third par
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a011d4b8a52ab8b47e3e3a4d419f678d
In this deliverable we present the availability of the OpenRiskNet reference system. The system is online with operational functionality and demonstrated operations in the OpenRiskNet case studies as well as within the Associated Partner Program. Thi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32fcdf22b673c48f6297ecde7c94991c
This report describes the dissemination and training activities undertaken by the OpenRiskNet partners in the second half of the project (Jun 2018 - Nov 2019) and it is a continuation of Deliverable 3.4 that reported the dissemination and training ac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5ef2f1857240e07ffa426e70057140e
Autor:
Csepregi Szabolcs, Máté Nóra, Wágner Róbert, Csizmazia Tamás, Dóránt Szilárd, Bíró Erika, Dudgeon Tim, Baharev Ali, Csizmadia Ferenc
Publikováno v:
Journal of Cheminformatics, Vol 3, Iss Suppl 1, p O7 (2011)
Externí odkaz:
https://doaj.org/article/67c706c0d5ff45fcb12e2b7c4f2d268b
Autor:
Floden, Evan, Lloret-Villas, Audald, Di Tommaso, Paolo, Spjuth, Ola, Farcal, Lucian, Dudgeon, Tim, Jennen, Danyel
This report details the work involved in the federation of compute and data resources between the OpenRiskNet e-infrastructure and external resources. The reference environment has been designed to be capable of handling the majority of requirements
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88b15b1f092d02e161f5dd300ece6814
https://doi.org/10.5281/zenodo.3256306
https://doi.org/10.5281/zenodo.3256306
Autor:
Bachler, Daniel, Dokler, Joh, Dudgeon, Tim, Willighagen, Egon, Karatzas, Pantelis, Lynch, Iseult, Hardy, Barry, Exner, Thomas
This document reports the work on the final API specification for semantic interoperability that was developed as part of the OpenRiskNet e-infrastructure. It briefly outlines the challenges encountered and the solution that has been implemented and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d6876c7629c2437a4286a2a5490c3da
OpenRiskNet is developing an e-infrastructure for predictive toxicology and safety assessment (of chemicals, pharmaceuticals, nanomaterials etc.) in the form of virtual research environments (VREs) and data, analysis and modelling services coming fro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7e002bdb347e3cc9fc17f0f7a07a0670