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Neutral nickel oligo- and polymerization catalysts: the importance of alkyl phosphine intermediates in chain termination.
Chemistry. 2011 Dec 16;17(51):14628-42. doi: 10.1002/chem.201101152. Epub 2011 Nov 16.
Chemistry. 2011.
PMID: 22095527
Neutral nickel ethylene oligo- and polymerization catalysts: towards computational catalyst prediction and design.
Heyndrickx W, Occhipinti G, Jensen VR.
Heyndrickx W, et al.
Chemistry. 2014 Jun 23;20(26):7962-78. doi: 10.1002/chem.201304889. Epub 2014 Jun 4.
Chemistry. 2014.
PMID: 24895060
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An evolutionary algorithm for de novo optimization of functional transition metal compounds.
Chu Y, Heyndrickx W, Occhipinti G, Jensen VR, Alsberg BK.
Chu Y, et al. Among authors: heyndrickx w.
J Am Chem Soc. 2012 May 30;134(21):8885-95. doi: 10.1021/ja300865u. Epub 2012 May 15.
J Am Chem Soc. 2012.
PMID: 22524432
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Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices.
Heyndrickx W, Salvador P, Bultinck P, Solà M, Matito E.
Heyndrickx W, et al.
J Comput Chem. 2011 Feb;32(3):386-95. doi: 10.1002/jcc.21621. Epub 2010 Aug 27.
J Comput Chem. 2011.
PMID: 20803487
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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.
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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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: heyndrickx w.
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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Don't Overweight Weights: Evaluation of Weighting Strategies for Multi-Task Bioactivity Classification Models.
Humbeck L, Morawietz T, Sturm N, Zalewski A, Harnqvist S, Heyndrickx W, Holmes M, Beck B.
Humbeck L, et al. Among authors: heyndrickx w.
Molecules. 2021 Nov 18;26(22):6959. doi: 10.3390/molecules26226959.
Molecules. 2021.
PMID: 34834051
Free PMC article.
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Current and future deep learning algorithms for tandem mass spectrometry (MS/MS)-based small molecule structure elucidation.
Liu Y, De Vijlder T, Bittremieux W, Laukens K, Heyndrickx W.
Liu Y, et al. Among authors: heyndrickx w.
Rapid Commun Mass Spectrom. 2021 May 6:e9120. doi: 10.1002/rcm.9120. Online ahead of print.
Rapid Commun Mass Spectrom. 2021.
PMID: 33955607
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