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Knowing and combating the enemy: a brief review on SARS-CoV-2 and computational approaches applied to the discovery of drug candidates.
Biosci Rep. 2021 Mar 26;41(3):BSR20202616. doi: 10.1042/BSR20202616.
Biosci Rep. 2021.
PMID: 33624754
Free PMC article.
Review.
Machine learning techniques and drug design.
Gertrudes JC, Maltarollo VG, Silva RA, Oliveira PR, Honório KM, da Silva AB.
Gertrudes JC, et al.
Curr Med Chem. 2012;19(25):4289-97. doi: 10.2174/092986712802884259.
Curr Med Chem. 2012.
PMID: 22830342
Review.
Item in Clipboard
Molecular features related to the binding mode of PPARδ agonists from QSAR and docking analyses.
Garcia TS, Silva DC, Gertrudes JC, Maltarollo VG, Honorio KM.
Garcia TS, et al. Among authors: gertrudes jc.
SAR QSAR Environ Res. 2013;24(2):157-73. doi: 10.1080/1062936X.2012.751453. Epub 2013 Jan 2.
SAR QSAR Environ Res. 2013.
PMID: 23282254
Item in Clipboard
Applying machine learning techniques for ADME-Tox prediction: a review.
Maltarollo VG, Gertrudes JC, Oliveira PR, Honorio KM.
Maltarollo VG, et al. Among authors: gertrudes jc.
Expert Opin Drug Metab Toxicol. 2015 Feb;11(2):259-71. doi: 10.1517/17425255.2015.980814. Epub 2014 Dec 2.
Expert Opin Drug Metab Toxicol. 2015.
PMID: 25440524
Review.
Item in Clipboard
Molecular docking studies and 2D analyses of DPP-4 inhibitors as candidates in the treatment of diabetes.
Pantaleão SQ, Maltarollo VG, Araujo SC, Gertrudes JC, Honorio KM.
Pantaleão SQ, et al. Among authors: gertrudes jc.
Mol Biosyst. 2015 Nov;11(11):3188-93. doi: 10.1039/c5mb00493d.
Mol Biosyst. 2015.
PMID: 26399297
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Machine learning techniques applied to the drug design and discovery of new antivirals: a brief look over the past decade.
Serafim MSM, Dos Santos Júnior VS, Gertrudes JC, Maltarollo VG, Honorio KM.
Serafim MSM, et al. Among authors: gertrudes jc.
Expert Opin Drug Discov. 2021 Sep;16(9):961-975. doi: 10.1080/17460441.2021.1918098. Epub 2021 May 7.
Expert Opin Drug Discov. 2021.
PMID: 33957833
Review.
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MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling.
Veríssimo GC, Pantaleão SQ, Fernandes PO, Gertrudes JC, Kronenberger T, Honorio KM, Maltarollo VG.
Veríssimo GC, et al. Among authors: gertrudes jc.
J Comput Aided Mol Des. 2023 Dec;37(12):735-754. doi: 10.1007/s10822-023-00536-y. Epub 2023 Oct 7.
J Comput Aided Mol Des. 2023.
PMID: 37804393
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