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Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models.
Conn JGM, Carter JW, Conn JJA, Subramanian V, Baxter A, Engkvist O, Llinas A, Ratkova EL, Pickett SD, McDonagh JL, Palmer DS. Conn JGM, et al. Among authors: engkvist o. J Chem Inf Model. 2023 Feb 27;63(4):1099-1113. doi: 10.1021/acs.jcim.2c01189. Epub 2023 Feb 9. J Chem Inf Model. 2023. PMID: 36758178 Free PMC article.
Human-in-the-loop assisted de novo molecular design.
Sundin I, Voronov A, Xiao H, Papadopoulos K, Bjerrum EJ, Heinonen M, Patronov A, Kaski S, Engkvist O. Sundin I, et al. Among authors: engkvist o. J Cheminform. 2022 Dec 28;14(1):86. doi: 10.1186/s13321-022-00667-8. J Cheminform. 2022. PMID: 36578043 Free PMC article.
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.
Heyndrickx W, Mervin L, Morawietz T, Sturm N, Friedrich L, Zalewski A, Pentina A, Humbeck L, Oldenhof M, Niwayama R, Schmidtke P, Fechner N, Simm J, Arany A, Drizard N, Jabal R, Afanasyeva A, Loeb R, Verma S, Harnqvist S, Holmes M, Pejo B, Telenczuk M, Holway N, Dieckmann A, Rieke N, Zumsande F, Clevert DA, Krug M, Luscombe C, Green D, Ertl P, Antal P, Marcus D, Do Huu N, Fuji H, Pickett S, Acs G, Boniface E, Beck B, Sun Y, Gohier A, Rippmann F, Engkvist O, Göller AH, Moreau Y, Galtier MN, Schuffenhauer A, Ceulemans H. Heyndrickx W, et al. Among authors: engkvist o. J Chem Inf Model. 2024 Apr 8;64(7):2331-2344. doi: 10.1021/acs.jcim.3c00799. Epub 2023 Aug 29. J Chem Inf Model. 2024. PMID: 37642660 Free PMC article.
Minimum information about a bioactive entity (MIABE).
Orchard S, Al-Lazikani B, Bryant S, Clark D, Calder E, Dix I, Engkvist O, Forster M, Gaulton A, Gilson M, Glen R, Grigorov M, Hammond-Kosack K, Harland L, Hopkins A, Larminie C, Lynch N, Mann RK, Murray-Rust P, Lo Piparo E, Southan C, Steinbeck C, Wishart D, Hermjakob H, Overington J, Thornton J. Orchard S, et al. Among authors: engkvist o. Nat Rev Drug Discov. 2011 Aug 31;10(9):661-9. doi: 10.1038/nrd3503. Nat Rev Drug Discov. 2011. PMID: 21878981 Review.
Annotating Human P-Glycoprotein Bioassay Data.
Zdrazil B, Pinto M, Vasanthanathan P, Williams AJ, Balderud LZ, Engkvist O, Chichester C, Hersey A, Overington JP, Ecker GF. Zdrazil B, et al. Among authors: engkvist o. Mol Inform. 2012 Aug;31(8):599-609. doi: 10.1002/minf.201200059. Epub 2012 Aug 7. Mol Inform. 2012. PMID: 23293680 Free PMC article.
Using the BioAssay Ontology for analyzing high-throughput screening data.
Zander Balderud L, Murray D, Larsson N, Vempati U, Schürer SC, Bjäreland M, Engkvist O. Zander Balderud L, et al. Among authors: engkvist o. J Biomol Screen. 2015 Mar;20(3):402-15. doi: 10.1177/1087057114563493. Epub 2014 Dec 15. J Biomol Screen. 2015. PMID: 25512330
Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: knowing the knowns.
Digles D, Zdrazil B, Neefs JM, Van Vlijmen H, Herhaus C, Caracoti A, Brea J, Roibás B, Loza MI, Queralt-Rosinach N, Furlong LI, Gaulton A, Bartek L, Senger S, Chichester C, Engkvist O, Evelo CT, Franklin NI, Marren D, Ecker GF, Jacoby E. Digles D, et al. Among authors: engkvist o. Medchemcomm. 2016 Jun 1;7(6):1237-1244. doi: 10.1039/c6md00065g. Epub 2016 May 11. Medchemcomm. 2016. PMID: 27774140 Free PMC article.
11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Achenbach J… See abstract for full author list ➔ Fechner U, et al. Among authors: engkvist o. J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5. J Cheminform. 2016. PMID: 29270804 Free PMC article. No abstract available.
168 results