Engkvist O - Search Results

1

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations.

Engkvist O, Astrand PO, Karlström G. Engkvist O, et al. Chem Rev. 2000 Nov 8;100(11):4087-108. doi: 10.1021/cr9900477. Chem Rev. 2000. PMID: 11749341 No abstract available.

2

Artificial intelligence in molecular de novo design: Integration with experiment.

Janet JP, Mervin L, Engkvist O. Janet JP, et al. Among authors: engkvist o. Curr Opin Struct Biol. 2023 Jun;80:102575. doi: 10.1016/j.sbi.2023.102575. Epub 2023 Mar 24. Curr Opin Struct Biol. 2023. PMID: 36966692 Review.

3

High-throughput, in silico prediction of aqueous solubility based on one- and two-dimensional descriptors.

Engkvist O, Wrede P. Engkvist O, et al. J Chem Inf Comput Sci. 2002 Sep-Oct;42(5):1247-9. doi: 10.1021/ci0202685. J Chem Inf Comput Sci. 2002. PMID: 12377015

4

Understanding Intracellular Biology to Improve mRNA Delivery by Lipid Nanoparticles.

Hunter MR, Cui L, Porebski BT, Pereira S, Sonzini S, Odunze U, Iyer P, Engkvist O, Lloyd RL, Peel S, Sabirsh A, Ross-Thriepland D, Jones AT, Desai AS. Hunter MR, et al. Among authors: engkvist o. Small Methods. 2023 Sep;7(9):e2201695. doi: 10.1002/smtd.202201695. Epub 2023 Jun 14. Small Methods. 2023. PMID: 37317010 Free PMC article.

5

REINVENT 2.0: An AI Tool for De Novo Drug Design.

Blaschke T, Arús-Pous J, Chen H, Margreitter C, Tyrchan C, Engkvist O, Papadopoulos K, Patronov A. Blaschke T, et al. Among authors: engkvist o. J Chem Inf Model. 2020 Dec 28;60(12):5918-5922. doi: 10.1021/acs.jcim.0c00915. Epub 2020 Oct 29. J Chem Inf Model. 2020. PMID: 33118816

6

Investigating Pharmacological Similarity by Charting Chemical Space.

Buonfiglio R, Engkvist O, Várkonyi P, Henz A, Vikeved E, Backlund A, Kogej T. Buonfiglio R, et al. Among authors: engkvist o. J Chem Inf Model. 2015 Nov 23;55(11):2375-90. doi: 10.1021/acs.jcim.5b00375. Epub 2015 Nov 2. J Chem Inf Model. 2015. PMID: 26484706

7

Multifingerprint based similarity searches for targeted class compound selection.

Kogej T, Engkvist O, Blomberg N, Muresan S. Kogej T, et al. Among authors: engkvist o. J Chem Inf Model. 2006 May-Jun;46(3):1201-13. doi: 10.1021/ci0504723. J Chem Inf Model. 2006. PMID: 16711740

8

Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions.

Trapotsi MA, Mervin LH, Afzal AM, Sturm N, Engkvist O, Barrett IP, Bender A. Trapotsi MA, et al. Among authors: engkvist o. J Chem Inf Model. 2021 Mar 22;61(3):1444-1456. doi: 10.1021/acs.jcim.0c00864. Epub 2021 Mar 4. J Chem Inf Model. 2021. PMID: 33661004

9

Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening Collection.

Mervin LH, Cao Q, Barrett IP, Firth MA, Murray D, McWilliams L, Haddrick M, Wigglesworth M, Engkvist O, Bender A. Mervin LH, et al. Among authors: engkvist o. ACS Chem Biol. 2016 Nov 18;11(11):3007-3023. doi: 10.1021/acschembio.6b00538. Epub 2016 Sep 13. ACS Chem Biol. 2016. PMID: 27571164 Free article.

10

In silico prediction of unbound brain-to-plasma concentration ratio using machine learning algorithms.

Chen H, Winiwarter S, Fridén M, Antonsson M, Engkvist O. Chen H, et al. Among authors: engkvist o. J Mol Graph Model. 2011 Aug;29(8):985-95. doi: 10.1016/j.jmgm.2011.04.004. Epub 2011 Apr 27. J Mol Graph Model. 2011. PMID: 21571561

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