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How to Predict the pK a of Any Compound in Any Solvent.
Busch M, Ahlberg E, Ahlberg E, Laasonen K. Busch M, et al. Among authors: ahlberg e. ACS Omega. 2022 May 9;7(20):17369-17383. doi: 10.1021/acsomega.2c01393. eCollection 2022 May 24. ACS Omega. 2022. PMID: 35647457 Free PMC article.
Machine Learning Strategies When Transitioning between Biological Assays.
Arvidsson McShane S, Ahlberg E, Noeske T, Spjuth O. Arvidsson McShane S, et al. Among authors: ahlberg e. J Chem Inf Model. 2021 Jul 26;61(7):3722-3733. doi: 10.1021/acs.jcim.1c00293. Epub 2021 Jun 21. J Chem Inf Model. 2021. PMID: 34152755 Free PMC article.
Principles and Procedures for Assessment of Acute Toxicity Incorporating In Silico Methods.
Zwickl CM, Graham J, Jolly R, Bassan A, Ahlberg E, Amberg A, Anger LT, Barton-Maclaren T, Beilke L, Bellion P, Brigo A, Cronin MTD, Custer L, Devlin A, Burleigh-Flayers H, Fish T, Glover K, Glowienke S, Gromek K, Jones D, Karmaus A, Kemper R, Piparo EL, Madia F, Martin M, Masuda-Herrera M, McAtee B, Mestre J, Milchak L, Moudgal C, Mumtaz M, Muster W, Neilson L, Patlewicz G, Paulino A, Roncaglioni A, Ruiz P, Suarez D, Szabo DT, Valentin JP, Vardakou I, Woolley D, Myatt G. Zwickl CM, et al. Among authors: ahlberg e. Comput Toxicol. 2022 Nov;24:100237. doi: 10.1016/j.comtox.2022.100237. Epub 2022 Jul 14. Comput Toxicol. 2022. PMID: 36818760 Free PMC article.
Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors.
Buendia R, Kogej T, Engkvist O, Carlsson L, Linusson H, Johansson U, Toccaceli P, Ahlberg E. Buendia R, et al. Among authors: ahlberg e. J Chem Inf Model. 2019 Mar 25;59(3):1230-1237. doi: 10.1021/acs.jcim.8b00724. Epub 2019 Feb 22. J Chem Inf Model. 2019. PMID: 30726080
71 results