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An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials.
J Med Chem. 2021 Nov 25;64(22):16450-16463. doi: 10.1021/acs.jmedchem.1c00313. Epub 2021 Nov 8.
J Med Chem. 2021.
PMID: 34748707
Free article.
Imputation of Assay Bioactivity Data Using Deep Learning.
Whitehead TM, Irwin BWJ, Hunt P, Segall MD, Conduit GJ.
Whitehead TM, et al.
J Chem Inf Model. 2019 Mar 25;59(3):1197-1204. doi: 10.1021/acs.jcim.8b00768. Epub 2019 Feb 21.
J Chem Inf Model. 2019.
PMID: 30753070
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Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data.
Irwin BWJ, Levell JR, Whitehead TM, Segall MD, Conduit GJ.
Irwin BWJ, et al. Among authors: whitehead tm.
J Chem Inf Model. 2020 Jun 22;60(6):2848-2857. doi: 10.1021/acs.jcim.0c00443. Epub 2020 Jun 10.
J Chem Inf Model. 2020.
PMID: 32478517
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Imputation of sensory properties using deep learning.
Mahmoud S, Irwin B, Chekmarev D, Vyas S, Kattas J, Whitehead T, Mansley T, Bikker J, Conduit G, Segall M.
Mahmoud S, et al.
J Comput Aided Mol Des. 2021 Nov;35(11):1125-1140. doi: 10.1007/s10822-021-00424-3. Epub 2021 Oct 30.
J Comput Aided Mol Des. 2021.
PMID: 34716833
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Prediction of In Vivo Pharmacokinetic Parameters and Time-Exposure Curves in Rats Using Machine Learning from the Chemical Structure.
Obrezanova O, Martinsson A, Whitehead T, Mahmoud S, Bender A, Miljković F, Grabowski P, Irwin B, Oprisiu I, Conduit G, Segall M, Smith GF, Williamson B, Winiwarter S, Greene N.
Obrezanova O, et al.
Mol Pharm. 2022 May 2;19(5):1488-1504. doi: 10.1021/acs.molpharmaceut.2c00027. Epub 2022 Apr 12.
Mol Pharm. 2022.
PMID: 35412314
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Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data Modeling.
Whitehead TM, Strickland J, Conduit GJ, Borrel A, Mucs D, Baskerville-Abraham I.
Whitehead TM, et al.
J Chem Inf Model. 2024 Apr 8;64(7):2624-2636. doi: 10.1021/acs.jcim.3c01695. Epub 2023 Dec 13.
J Chem Inf Model. 2024.
PMID: 38091381
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