Duchowicz P - Search Results

1

Exploring blood-brain barrier passage using atomic weighted vector and machine learning.

Martínez-López Y, Phoobane P, Jauriga Y, Castillo-Garit JA, Rodríguez-Gonzalez AY, Martínez-Santiago O, Barigye SJ, Madera J, Rodríguez-Maya NE, Duchowicz P. Martínez-López Y, et al. Among authors: duchowicz p. J Mol Model. 2024 Nov 1;30(11):393. doi: 10.1007/s00894-024-06188-5. J Mol Model. 2024. PMID: 39485560

2

Ensemble learning application to discover new trypanothione synthetase inhibitors.

Alice JI, Bellera CL, Benítez D, Comini MA, Duchowicz PR, Talevi A. Alice JI, et al. Among authors: duchowicz pr. Mol Divers. 2021 Aug;25(3):1361-1373. doi: 10.1007/s11030-021-10265-9. Epub 2021 Jul 15. Mol Divers. 2021. PMID: 34264440

3

New hybrid genetic based Support Vector Regression as QSAR approach for analyzing flavonoids-GABA(A) complexes.

Goodarzi M, Duchowicz PR, Wu CH, Fernández FM, Castro EA. Goodarzi M, et al. J Chem Inf Model. 2009 Jun;49(6):1475-85. doi: 10.1021/ci900075f. J Chem Inf Model. 2009. PMID: 19492793

4

Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO-LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities.

Szewczuk NA, Duchowicz PR, Pomilio AB, Lobayan RM. Szewczuk NA, et al. Among authors: duchowicz pr. J Mol Model. 2022 Dec 8;29(1):2. doi: 10.1007/s00894-022-05392-5. J Mol Model. 2022. PMID: 36480114

5

Advances in the replacement and enhanced replacement method in QSAR and QSPR theories.

Mercader AG, Duchowicz PR, Fernández FM, Castro EA. Mercader AG, et al. J Chem Inf Model. 2011 Jul 25;51(7):1575-81. doi: 10.1021/ci200079b. Epub 2011 Jun 22. J Chem Inf Model. 2011. PMID: 21644502

6

Replacement method and enhanced replacement method versus the genetic algorithm approach for the selection of molecular descriptors in QSPR/QSAR theories.

Mercader AG, Duchowicz PR, Fernández FM, Castro EA. Mercader AG, et al. J Chem Inf Model. 2010 Sep 27;50(9):1542-8. doi: 10.1021/ci100103r. J Chem Inf Model. 2010. PMID: 20722426

7

QSAR study for carcinogenicity in a large set of organic compounds.

Duchowicz PR, Comelli NC, Ortiz EV, Castro EA. Duchowicz PR, et al. Curr Drug Saf. 2012 Sep;7(4):282-8. doi: 10.2174/157488612804096623. Curr Drug Saf. 2012. PMID: 23062240

8

QSPR studies on aqueous solubilities of drug-like compounds.

Duchowicz PR, Castro EA. Duchowicz PR, et al. Int J Mol Sci. 2009 Jun 3;10(6):2558-2577. doi: 10.3390/ijms10062558. Int J Mol Sci. 2009. PMID: 19582218 Free PMC article. Review.

9

Excito-repellent and Pesticide-Likeness Properties of Essential Oils on Carpophilus dimidiatus (Fabricius) (Nitidulidae) and Oryzaephilus mercator (L.) (Silvanidae).

Comelli NC, Diez PA, Rodríguez MR, Denett GO, López TE, Bracamonte DM, Ortiz EV, Sampietro DA, Duchowicz PR. Comelli NC, et al. Among authors: duchowicz pr. J Chem Inf Model. 2024 Apr 8;64(7):2467-2487. doi: 10.1021/acs.jcim.3c01198. Epub 2023 Sep 29. J Chem Inf Model. 2024. PMID: 37774492

10

Conformation-Independent QSPR Approach for the Soil Sorption Coefficient of Heterogeneous Compounds.

Aranda JF, Garro Martinez JC, Castro EA, Duchowicz PR. Aranda JF, et al. Int J Mol Sci. 2016 Aug 3;17(8):1247. doi: 10.3390/ijms17081247. Int J Mol Sci. 2016. PMID: 27527144 Free PMC article.

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