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Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance.
López-Ríos de Castro R, Rodríguez-Guerra J, Schaller D, Kimber TB, Taylor C, White JB, Backenköhler M, Payne A, Kaminow B, Pulido I, Singh S, Kramer PL, Pérez-Hernández G, Volkamer A, Chodera JD. López-Ríos de Castro R, et al. Among authors: kimber tb. bioRxiv [Preprint]. 2024 Sep 10:2024.09.10.612176. doi: 10.1101/2024.09.10.612176. bioRxiv. 2024. PMID: 39314436 Free PMC article. Preprint.
Revealing cytotoxic substructures in molecules using deep learning.
Webel HE, Kimber TB, Radetzki S, Neuenschwander M, Nazaré M, Volkamer A. Webel HE, et al. Among authors: kimber tb. J Comput Aided Mol Des. 2020 Jul;34(7):731-746. doi: 10.1007/s10822-020-00310-4. Epub 2020 Apr 16. J Comput Aided Mol Des. 2020. PMID: 32297073 Free PMC article.