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Structure-Permeability Relationship of Semipeptidic Macrocycles-Understanding and Optimizing Passive Permeability and Efflux Ratio.
Le Roux A, Blaise É, Boudreault PL, Comeau C, Doucet A, Giarrusso M, Collin MP, Neubauer T, Kölling F, Göller AH, Seep L, Tshitenge DT, Wittwer M, Kullmann M, Hillisch A, Mittendorf J, Marsault E. Le Roux A, et al. Among authors: goller ah. J Med Chem. 2020 Jul 9;63(13):6774-6783. doi: 10.1021/acs.jmedchem.0c00013. Epub 2020 May 26. J Med Chem. 2020. PMID: 32453569
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: goller ah. 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.
Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters.
Schneckener S, Grimbs S, Hey J, Menz S, Osmers M, Schaper S, Hillisch A, Göller AH. Schneckener S, et al. Among authors: goller ah. J Chem Inf Model. 2019 Nov 25;59(11):4893-4905. doi: 10.1021/acs.jcim.9b00460. Epub 2019 Nov 12. J Chem Inf Model. 2019. PMID: 31714067
Predictive Modeling of PROTAC Cell Permeability with Machine Learning.
Poongavanam V, Kölling F, Giese A, Göller AH, Lehmann L, Meibom D, Kihlberg J. Poongavanam V, et al. Among authors: goller ah. ACS Omega. 2023 Feb 1;8(6):5901-5916. doi: 10.1021/acsomega.2c07717. eCollection 2023 Feb 14. ACS Omega. 2023. PMID: 36816707 Free PMC article.
47 results