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Don't Overweight Weights: Evaluation of Weighting Strategies for Multi-Task Bioactivity Classification Models.
Molecules. 2021 Nov 18;26(22):6959. doi: 10.3390/molecules26226959.
Molecules. 2021.
PMID: 34834051
Free PMC article.
Splitting chemical structure data sets for federated privacy-preserving machine learning.
Simm J, Humbeck L, Zalewski A, Sturm N, Heyndrickx W, Moreau Y, Beck B, Schuffenhauer A.
Simm J, et al. Among authors: humbeck l.
J Cheminform. 2021 Dec 7;13(1):96. doi: 10.1186/s13321-021-00576-2.
J Cheminform. 2021.
PMID: 34876230
Free PMC article.
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What Can We Learn from Bioactivity Data? Chemoinformatics Tools and Applications in Chemical Biology Research.
Humbeck L, Koch O.
Humbeck L, et al.
ACS Chem Biol. 2017 Jan 20;12(1):23-35. doi: 10.1021/acschembio.6b00706. Epub 2016 Dec 5.
ACS Chem Biol. 2017.
PMID: 27779378
Review.
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CHIPMUNK: A Virtual Synthesizable Small-Molecule Library for Medicinal Chemistry, Exploitable for Protein-Protein Interaction Modulators.
Humbeck L, Weigang S, Schäfer T, Mutzel P, Koch O.
Humbeck L, et al.
ChemMedChem. 2018 Mar 20;13(6):532-539. doi: 10.1002/cmdc.201700689. Epub 2018 Feb 20.
ChemMedChem. 2018.
PMID: 29392860
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Discovery of an Unexpected Similarity in Ligand Binding between BRD4 and PPARγ.
Humbeck L, Pretzel J, Spitzer S, Koch O.
Humbeck L, et al.
ACS Chem Biol. 2021 Jul 16;16(7):1255-1265. doi: 10.1021/acschembio.1c00323. Epub 2021 Jun 28.
ACS Chem Biol. 2021.
PMID: 34180651
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Scaffold Hunter: a comprehensive visual analytics framework for drug discovery.
Schäfer T, Kriege N, Humbeck L, Klein K, Koch O, Mutzel P.
Schäfer T, et al. Among authors: humbeck l.
J Cheminform. 2017 May 11;9(1):28. doi: 10.1186/s13321-017-0213-3.
J Cheminform. 2017.
PMID: 29086162
Free PMC article.
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A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening.
Jasper JB, Humbeck L, Brinkjost T, Koch O.
Jasper JB, et al. Among authors: humbeck l.
J Cheminform. 2018 Mar 16;10(1):15. doi: 10.1186/s13321-018-0264-0.
J Cheminform. 2018.
PMID: 29549526
Free PMC article.
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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: humbeck l.
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.
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