Engkvist O - Search Results

1

Reinvent 4: Modern AI-driven generative molecule design.

Loeffler HH, He J, Tibo A, Janet JP, Voronov A, Mervin LH, Engkvist O. Loeffler HH, et al. Among authors: engkvist o. J Cheminform. 2024 Feb 21;16(1):20. doi: 10.1186/s13321-024-00812-5. J Cheminform. 2024. PMID: 38383444 Free PMC article.

2

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.

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

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

5

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

6

Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data Sets.

Sun J, Carlsson L, Ahlberg E, Norinder U, Engkvist O, Chen H. Sun J, et al. Among authors: engkvist o. J Chem Inf Model. 2017 Jul 24;57(7):1591-1598. doi: 10.1021/acs.jcim.7b00159. Epub 2017 Jun 30. J Chem Inf Model. 2017. PMID: 28628322

7

Target prediction utilising negative bioactivity data covering large chemical space.

Mervin LH, Afzal AM, Drakakis G, Lewis R, Engkvist O, Bender A. Mervin LH, et al. Among authors: engkvist o. J Cheminform. 2015 Oct 24;7:51. doi: 10.1186/s13321-015-0098-y. eCollection 2015. J Cheminform. 2015. PMID: 26500705 Free PMC article.

8

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.

9

Orthologue chemical space and its influence on target prediction.

Mervin LH, Bulusu KC, Kalash L, Afzal AM, Svensson F, Firth MA, Barrett I, Engkvist O, Bender A. Mervin LH, et al. Among authors: engkvist o. Bioinformatics. 2018 Jan 1;34(1):72-79. doi: 10.1093/bioinformatics/btx525. Bioinformatics. 2018. PMID: 28961699 Free PMC article.

10

Molecular de-novo design through deep reinforcement learning.

Olivecrona M, Blaschke T, Engkvist O, Chen H. Olivecrona M, et al. Among authors: engkvist o. J Cheminform. 2017 Sep 4;9(1):48. doi: 10.1186/s13321-017-0235-x. J Cheminform. 2017. PMID: 29086083 Free PMC article.

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