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SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules.
Sci Data. 2020 Nov 11;7(1):384. doi: 10.1038/s41597-020-00727-4.
Sci Data. 2020.
PMID: 33177514
Free PMC article.
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.
Dhaked DK, Ihlenfeldt WD, Patel H, Delannée V, Nicklaus MC.
Dhaked DK, et al. Among authors: delannee v.
J Chem Inf Model. 2020 Mar 23;60(3):1253-1275. doi: 10.1021/acs.jcim.9b01080. Epub 2020 Mar 10.
J Chem Inf Model. 2020.
PMID: 32043883
Free PMC article.
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ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding.
Delannée V, Nicklaus MC.
Delannée V, et al.
J Cheminform. 2020 Dec 3;12(1):72. doi: 10.1186/s13321-020-00476-x.
J Cheminform. 2020.
PMID: 33292568
Free PMC article.
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Adapting CHMTRN (CHeMistry TRaNslator) for a New Use.
Judson PN, Ihlenfeldt WD, Patel H, Delannée V, Tarasova N, Nicklaus MC.
Judson PN, et al. Among authors: delannee v.
J Chem Inf Model. 2020 Jul 27;60(7):3336-3341. doi: 10.1021/acs.jcim.0c00448. Epub 2020 Jul 1.
J Chem Inf Model. 2020.
PMID: 32539385
Free PMC article.
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In silico prediction of Heterocyclic Aromatic Amines metabolism susceptible to form DNA adducts in humans.
Delannée V, Langouët S, Siegel A, Théret N.
Delannée V, et al.
Toxicol Lett. 2019 Jan;300:18-30. doi: 10.1016/j.toxlet.2018.10.011. Epub 2018 Oct 10.
Toxicol Lett. 2019.
PMID: 30315953
Free article.
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A modeling approach to evaluate the balance between bioactivation and detoxification of MeIQx in human hepatocytes.
Delannée V, Langouët S, Théret N, Siegel A.
Delannée V, et al.
PeerJ. 2017 Sep 1;5:e3703. doi: 10.7717/peerj.3703. eCollection 2017.
PeerJ. 2017.
PMID: 28879062
Free PMC article.
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