Varnek A - Search Results

1

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes.

Rayevsky AV, Poturai AS, Kravets IO, Pashenko AE, Borisova TA, Tolstanova GM, Volochnyuk DM, Borysko PO, Vadzyuk OB, Alieksieieva DO, Zabolotna Y, Klimchuk O, Horvath D, Marcou G, Ryabukhin SV, Varnek A. Rayevsky AV, et al. Among authors: varnek a. Molecules. 2022 Aug 24;27(17):5400. doi: 10.3390/molecules27175400. Molecules. 2022. PMID: 36080168 Free PMC article.

2

Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.

Varnek A, Gaudin C, Marcou G, Baskin I, Pandey AK, Tetko IV. Varnek A, et al. J Chem Inf Model. 2009 Jan;49(1):133-44. doi: 10.1021/ci8002914. J Chem Inf Model. 2009. PMID: 19125628

3

Local neighborhood behavior in a combinatorial library context.

Horvath D, Koch C, Schneider G, Marcou G, Varnek A. Horvath D, et al. Among authors: varnek a. 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

4

Using self-organizing maps to accelerate similarity search.

Bonachera F, Marcou G, Kireeva N, Varnek A, Horvath D. Bonachera F, et al. Among authors: varnek a. 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

5

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: varnek a. 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

6

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: varnek a. 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

7

Predicting ligand binding modes from neural networks trained on protein-ligand interaction fingerprints.

Chupakhin V, Marcou G, Baskin I, Varnek A, Rognan D. Chupakhin V, et al. Among authors: varnek a. J Chem Inf Model. 2013 Apr 22;53(4):763-72. doi: 10.1021/ci300200r. Epub 2013 Mar 29. J Chem Inf Model. 2013. PMID: 23480697

8

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. Among authors: varnek a. 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

9

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: varnek a. 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

10

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: varnek a. Anal Chem. 2014 Mar 4;86(5):2510-20. doi: 10.1021/ac403544k. Epub 2014 Feb 12. Anal Chem. 2014. PMID: 24479843

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