Engkvist O - Search Results

1

A data science roadmap for open science organizations engaged in early-stage drug discovery.

Edfeldt K, Edwards AM, Engkvist O, Günther J, Hartley M, Hulcoop DG, Leach AR, Marsden BD, Menge A, Misquitta L, Müller S, Owen DR, Schütt KT, Skelton N, Steffen A, Tropsha A, Vernet E, Wang Y, Wellnitz J, Willson TM, Clevert DA, Haibe-Kains B, Schiavone LH, Schapira M. Edfeldt K, et al. Among authors: engkvist o. Nat Commun. 2024 Jul 5;15(1):5640. doi: 10.1038/s41467-024-49777-x. Nat Commun. 2024. PMID: 38965235 Free PMC article. Review.

2

Small molecule inducers of ABCA1 and apoE that act through indirect activation of the LXR pathway.

Fan J, Zhao RQ, Parro C, Zhao W, Chou HY, Robert J, Deeb TZ, Raynoschek C, Barichievy S, Engkvist O, Maresca M, Hicks R, Meuller J, Moss SJ, Brandon NJ, Wood MW, Kulic I, Wellington CL. Fan J, et al. Among authors: engkvist o. J Lipid Res. 2018 May;59(5):830-842. doi: 10.1194/jlr.M081851. Epub 2018 Mar 21. J Lipid Res. 2018. PMID: 29563219 Free PMC article.

3

Characterization of a conserved structural determinant controlling protein kinase sensitivity to selective inhibitors.

Blencke S, Zech B, Engkvist O, Greff Z, Orfi L, Horváth Z, Kéri G, Ullrich A, Daub H. Blencke S, et al. Among authors: engkvist o. Chem Biol. 2004 May;11(5):691-701. doi: 10.1016/j.chembiol.2004.02.029. Chem Biol. 2004. PMID: 15157880

4

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

5

Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors.

Subramanian V, Ratkova E, Palmer D, Engkvist O, Fedorov M, Llinas A. Subramanian V, et al. Among authors: engkvist o. J Chem Inf Model. 2020 Jun 22;60(6):2977-2988. doi: 10.1021/acs.jcim.0c00065. Epub 2020 Apr 30. J Chem Inf Model. 2020. PMID: 32311268 Free article.

6

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

7

Prediction of CNS activity of compound libraries using substructure analysis.

Engkvist O, Wrede P, Rester U. Engkvist O, et al. J Chem Inf Comput Sci. 2003 Jan-Feb;43(1):155-60. doi: 10.1021/ci0102721. J Chem Inf Comput Sci. 2003. PMID: 12546548

8

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.

9

Comparison of molecular fingerprint methods on the basis of biological profile data.

Steffen A, Kogej T, Tyrchan C, Engkvist O. Steffen A, et al. Among authors: engkvist o. J Chem Inf Model. 2009 Feb;49(2):338-47. doi: 10.1021/ci800326z. J Chem Inf Model. 2009. PMID: 19434835

10

The rise of deep learning in drug discovery.

Chen H, Engkvist O, Wang Y, Olivecrona M, Blaschke T. Chen H, et al. Among authors: engkvist o. Drug Discov Today. 2018 Jun;23(6):1241-1250. doi: 10.1016/j.drudis.2018.01.039. Epub 2018 Jan 31. Drug Discov Today. 2018. PMID: 29366762 Free article. Review.

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