Horvath D - Search Results

1

Computational screening methodology identifies effective solvents for CO₂ capture.

Orlov AA, Valtz A, Coquelet C, Rozanska X, Wimmer E, Marcou G, Horvath D, Poulain B, Varnek A, de Meyer F. Orlov AA, et al. Among authors: horvath d. Commun Chem. 2022 Mar 18;5(1):37. doi: 10.1038/s42004-022-00654-y. Commun Chem. 2022. PMID: 36697737 Free PMC article.

2

Local neighborhood behavior in a combinatorial library context.

Horvath D, Koch C, Schneider G, Marcou G, Varnek A. Horvath D, et al. J Comput Aided Mol Des. 2011 Mar;25(3):237-52. doi: 10.1007/s10822-011-9416-2. Epub 2011 Feb 12. J Comput Aided Mol Des. 2011. PMID: 21318427

3

Using self-organizing maps to accelerate similarity search.

Bonachera F, Marcou G, Kireeva N, Varnek A, Horvath D. Bonachera F, et al. Among authors: horvath d. Bioorg Med Chem. 2012 Sep 15;20(18):5396-409. doi: 10.1016/j.bmc.2012.04.024. Epub 2012 Apr 21. Bioorg Med Chem. 2012. PMID: 22595424

4

Mining chemical reactions using neighborhood behavior and condensed graphs of reactions approaches.

de Luca A, Horvath D, Marcou G, Solov'ev V, Varnek A. de Luca A, et al. Among authors: horvath d. J Chem Inf Model. 2012 Sep 24;52(9):2325-38. doi: 10.1021/ci300149n. Epub 2012 Sep 4. J Chem Inf Model. 2012. PMID: 22894688

5

Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms.

Muller C, Marcou G, Horvath D, Aires-de-Sousa J, Varnek A. Muller C, et al. Among authors: horvath d. J Chem Inf Model. 2012 Dec 21;52(12):3116-22. doi: 10.1021/ci300418q. Epub 2012 Dec 5. J Chem Inf Model. 2012. PMID: 23167287

6

Do not hesitate to use Tversky-and other hints for successful active analogue searches with feature count descriptors.

Horvath D, Marcou G, Varnek A. Horvath D, et al. J Chem Inf Model. 2013 Jul 22;53(7):1543-62. doi: 10.1021/ci400106g. Epub 2013 Jun 13. J Chem Inf Model. 2013. PMID: 23731338

7

Generative topographic mapping-based classification models and their applicability domain: application to the biopharmaceutics Drug Disposition Classification System (BDDCS).

Gaspar HA, Marcou G, Horvath D, Arault A, Lozano S, Vayer P, Varnek A. Gaspar HA, et al. Among authors: horvath d. J Chem Inf Model. 2013 Dec 23;53(12):3318-25. doi: 10.1021/ci400423c. Epub 2013 Dec 9. J Chem Inf Model. 2013. PMID: 24320683

8

Quantitative structure-property relationship modeling: a valuable support in high-throughput screening quality control.

Ruggiu F, Gizzi P, Galzi JL, Hibert M, Haiech J, Baskin I, Horvath D, Marcou G, Varnek A. Ruggiu F, et al. Among authors: horvath d. Anal Chem. 2014 Mar 4;86(5):2510-20. doi: 10.1021/ac403544k. Epub 2014 Feb 12. Anal Chem. 2014. PMID: 24479843

9

Computational chemogenomics: is it more than inductive transfer?

Brown JB, Okuno Y, Marcou G, Varnek A, Horvath D. Brown JB, et al. Among authors: horvath d. J Comput Aided Mol Des. 2014 Jun;28(6):597-618. doi: 10.1007/s10822-014-9743-1. Epub 2014 Apr 27. J Comput Aided Mol Des. 2014. PMID: 24771144

10

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

Horvath D, Lisurek M, Rupp B, Kühne R, Specker E, von Kries J, Rognan D, Andersson CD, Almqvist F, Elofsson M, Enqvist PA, Gustavsson AL, Remez N, Mestres J, Marcou G, Varnek A, Hibert M, Quintana J, Frank R. Horvath D, et al. ChemMedChem. 2014 Oct;9(10):2309-26. doi: 10.1002/cmdc.201402126. Epub 2014 Jul 15. ChemMedChem. 2014. PMID: 25044981

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