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An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials.
Tse EG, Aithani L, Anderson M, Cardoso-Silva J, Cincilla G, Conduit GJ, Galushka M, Guan D, Hallyburton I, Irwin BWJ, Kirk K, Lehane AM, Lindblom JCR, Lui R, Matthews S, McCulloch J, Motion A, Ng HL, Öeren M, Robertson MN, Spadavecchio V, Tatsis VA, van Hoorn WP, Wade AD, Whitehead TM, Willis P, Todd MH. Tse EG, et al. Among authors: conduit gj. 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. Among authors: conduit gj. 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
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
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
Strategies for improving the efficiency of quantum Monte Carlo calculations.
Lee RM, Conduit GJ, Nemec N, López Ríos P, Drummond ND. Lee RM, et al. Among authors: conduit gj. Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Jun;83(6 Pt 2):066706. doi: 10.1103/PhysRevE.83.066706. Epub 2011 Jun 27. Phys Rev E Stat Nonlin Soft Matter Phys. 2011. PMID: 21797515
17 results