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The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry.
Mohammed Taha H, Aalizadeh R, Alygizakis N, Antignac JP, Arp HPH, Bade R, Baker N, Belova L, Bijlsma L, Bolton EE, Brack W, Celma A, Chen WL, Cheng T, Chirsir P, Čirka Ľ, D'Agostino LA, Djoumbou Feunang Y, Dulio V, Fischer S, Gago-Ferrero P, Galani A, Geueke B, Głowacka N, Glüge J, Groh K, Grosse S, Haglund P, Hakkinen PJ, Hale SE, Hernandez F, Janssen EM, Jonkers T, Kiefer K, Kirchner M, Koschorreck J, Krauss M, Krier J, Lamoree MH, Letzel M, Letzel T, Li Q, Little J, Liu Y, Lunderberg DM, Martin JW, McEachran AD, McLean JA, Meier C, Meijer J, Menger F, Merino C, Muncke J, Muschket M, Neumann M, Neveu V, Ng K, Oberacher H, O'Brien J, Oswald P, Oswaldova M, Picache JA, Postigo C, Ramirez N, Reemtsma T, Renaud J, Rostkowski P, Rüdel H, Salek RM, Samanipour S, Scheringer M, Schliebner I, Schulz W, Schulze T, Sengl M, Shoemaker BA, Sims K, Singer H, Singh RR, Sumarah M, Thiessen PA, Thomas KV, Torres S, Trier X, van Wezel AP, Vermeulen RCH, Vlaanderen JJ, von der Ohe PC, Wang Z, Williams AJ, Willighagen EL, Wishart DS, Zhang J, Thomaidis NS, Hollender J, Slobodnik J, Schymanski EL. Mohammed Taha H, et al. Among authors: willighagen el. Environ Sci Eur. 2022;34(1):104. doi: 10.1186/s12302-022-00680-6. Epub 2022 Oct 21. Environ Sci Eur. 2022. PMID: 36284750 Free PMC article.
Method for the computational comparison of crystal structures.
Willighagen EL, Wehrens R, Verwer P, de Gelder R, Buydens LM. Willighagen EL, et al. Acta Crystallogr B. 2005 Feb;61(Pt 1):29-36. doi: 10.1107/S0108768104028344. Epub 2005 Jan 19. Acta Crystallogr B. 2005. PMID: 15659855 Free article.
COVID-19 Disease Map, building a computational repository of SARS-CoV-2 virus-host interaction mechanisms.
Ostaszewski M, Mazein A, Gillespie ME, Kuperstein I, Niarakis A, Hermjakob H, Pico AR, Willighagen EL, Evelo CT, Hasenauer J, Schreiber F, Dräger A, Demir E, Wolkenhauer O, Furlong LI, Barillot E, Dopazo J, Orta-Resendiz A, Messina F, Valencia A, Funahashi A, Kitano H, Auffray C, Balling R, Schneider R. Ostaszewski M, et al. Among authors: willighagen el. Sci Data. 2020 May 5;7(1):136. doi: 10.1038/s41597-020-0477-8. Sci Data. 2020. PMID: 32371892 Free PMC article.
Changing computational research. The challenges ahead.
Neylon C, Aerts J, Brown CT, Coles SJ, Hatton L, Lemire D, Millman KJ, Murray-Rust P, Perez F, Saunders N, Shah N, Smith A, Varoquaux G, Willighagen E. Neylon C, et al. Source Code Biol Med. 2012 May 28;7(1):2. doi: 10.1186/1751-0473-7-2. Source Code Biol Med. 2012. PMID: 22640749 Free PMC article. No abstract available.
Linked open drug data for pharmaceutical research and development.
Samwald M, Jentzsch A, Bouton C, Kallesøe CS, Willighagen E, Hajagos J, Marshall MS, Prud'hommeaux E, Hassenzadeh O, Pichler E, Stephens S. Samwald M, et al. J Cheminform. 2011 May 16;3(1):19. doi: 10.1186/1758-2946-3-19. J Cheminform. 2011. PMID: 21575203 Free PMC article.
101 results