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Results: 1 to 20 of 97

1.

Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods.

Politi R, Rusyn I, Tropsha A.

Toxicol Appl Pharmacol. 2014 Jul 21. pii: S0041-008X(14)00268-3. doi: 10.1016/j.taap.2014.07.009. [Epub ahead of print]

PMID:
25058446
[PubMed - as supplied by publisher]
2.

Chemical Basis of Interactions Between Engineered Nanoparticles and Biological Systems.

Mu Q, Jiang G, Chen L, Zhou H, Fourches D, Tropsha A, Yan B.

Chem Rev. 2014 Jun 13. [Epub ahead of print] No abstract available.

PMID:
24927254
[PubMed - as supplied by publisher]
3.

Integrative approaches for predicting in vivo effects of chemicals from their structural descriptors and the results of short-term biological assays.

Low YS, Sedykh AY, Rusyn I, Tropsha A.

Curr Top Med Chem. 2014;14(11):1356-64.

PMID:
24805064
[PubMed - in process]
4.

Tuning HERG out: antitarget QSAR models for drug development.

Braga RC, Alves VM, Silva MF, Muratov E, Fourches D, Tropsha A, Andrade CH.

Curr Top Med Chem. 2014;14(11):1399-415.

PMID:
24805060
[PubMed - in process]
5.

Cheminformatics Analysis to Identify Predictors of Antiviral Drug Penetration into the Female Genital Tract.

Thompson CG, Sedykh A, Nicol MR, Muratov E, Fourches D, Tropsha A, Kashuba AD.

AIDS Res Hum Retroviruses. 2014 Mar 13. [Epub ahead of print]

PMID:
24512359
[PubMed - as supplied by publisher]
6.

Application of quantitative structure-activity relationship models of 5-HT1A receptor binding to virtual screening identifies novel and potent 5-HT1A ligands.

Luo M, Wang XS, Roth BL, Golbraikh A, Tropsha A.

J Chem Inf Model. 2014 Feb 24;54(2):634-47. doi: 10.1021/ci400460q. Epub 2014 Feb 12.

PMID:
24410373
[PubMed - in process]
7.

HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data.

Fourches D, Sassano MF, Roth BL, Tropsha A.

Bioinformatics. 2014 Feb 15;30(4):588-9. doi: 10.1093/bioinformatics/btt718. Epub 2013 Dec 28.

PMID:
24376084
[PubMed - indexed for MEDLINE]
8.

QSAR modeling: where have you been? Where are you going to?

Cherkasov A, Muratov EN, Fourches D, Varnek A, Baskin II, Cronin M, Dearden J, Gramatica P, Martin YC, Todeschini R, Consonni V, Kuz'min VE, Cramer R, Benigni R, Yang C, Rathman J, Terfloth L, Gasteiger J, Richard A, Tropsha A.

J Med Chem. 2014 Jun 26;57(12):4977-5010. doi: 10.1021/jm4004285. Epub 2014 Jan 6.

PMID:
24351051
[PubMed - in process]
9.

PITPs as targets for selectively interfering with phosphoinositide signaling in cells.

Nile AH, Tripathi A, Yuan P, Mousley CJ, Suresh S, Wallace IM, Shah SD, Pohlhaus DT, Temple B, Nislow C, Giaever G, Tropsha A, Davis RW, St Onge RP, Bankaitis VA.

Nat Chem Biol. 2014 Jan;10(1):76-84. doi: 10.1038/nchembio.1389. Epub 2013 Nov 24.

PMID:
24292071
[PubMed - indexed for MEDLINE]
Free PMC Article
10.

Data set modelability by QSAR.

Golbraikh A, Muratov E, Fourches D, Tropsha A.

J Chem Inf Model. 2014 Jan 27;54(1):1-4. doi: 10.1021/ci400572x. Epub 2014 Jan 8.

PMID:
24251851
[PubMed - in process]
11.

Computer-aided design of liposomal drugs: In silico prediction and experimental validation of drug candidates for liposomal remote loading.

Cern A, Barenholz Y, Tropsha A, Goldblum A.

J Control Release. 2014 Jan 10;173:125-31. doi: 10.1016/j.jconrel.2013.10.029. Epub 2013 Oct 31.

PMID:
24184343
[PubMed - in process]
12.

A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth.

May EE, Leitão A, Tropsha A, Oprea TI.

Comput Biol Chem. 2013 Dec;47:167-80. doi: 10.1016/j.compbiolchem.2013.07.002. Epub 2013 Sep 4.

PMID:
24121675
[PubMed - in process]
13.

Integrative chemical-biological read-across approach for chemical hazard classification.

Low Y, Sedykh A, Fourches D, Golbraikh A, Whelan M, Rusyn I, Tropsha A.

Chem Res Toxicol. 2013 Aug 19;26(8):1199-208. doi: 10.1021/tx400110f. Epub 2013 Aug 5.

PMID:
23848138
[PubMed - indexed for MEDLINE]
14.

Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approaches.

Fourches D, Muratov E, Ding F, Dokholyan NV, Tropsha A.

J Chem Inf Model. 2013 Aug 26;53(8):1915-22. doi: 10.1021/ci400216q. Epub 2013 Jul 17.

PMID:
23809015
[PubMed - indexed for MEDLINE]
15.

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches.

Zhang L, Sedykh A, Tripathi A, Zhu H, Afantitis A, Mouchlis VD, Melagraki G, Rusyn I, Tropsha A.

Toxicol Appl Pharmacol. 2013 Oct 1;272(1):67-76. doi: 10.1016/j.taap.2013.04.032. Epub 2013 May 23.

PMID:
23707773
[PubMed - indexed for MEDLINE]
16.

An updated review on drug-induced cholestasis: mechanisms and investigation of physicochemical properties and pharmacokinetic parameters.

Yang K, Köck K, Sedykh A, Tropsha A, Brouwer KL.

J Pharm Sci. 2013 Sep;102(9):3037-57. doi: 10.1002/jps.23584. Epub 2013 May 7. Review.

PMID:
23653385
[PubMed - indexed for MEDLINE]
17.

The use of pseudo-equilibrium constant affords improved QSAR models of human plasma protein binding.

Zhu XW, Sedykh A, Zhu H, Liu SS, Tropsha A.

Pharm Res. 2013 Jul;30(7):1790-8. doi: 10.1007/s11095-013-1023-6. Epub 2013 Apr 9.

PMID:
23568522
[PubMed - indexed for MEDLINE]
18.

Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions.

Sedykh A, Fourches D, Duan J, Hucke O, Garneau M, Zhu H, Bonneau P, Tropsha A.

Pharm Res. 2013 Apr;30(4):996-1007. doi: 10.1007/s11095-012-0935-x. Epub 2012 Dec 27.

PMID:
23269503
[PubMed - indexed for MEDLINE]
Free PMC Article
19.

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening.

Zhang L, Fourches D, Sedykh A, Zhu H, Golbraikh A, Ekins S, Clark J, Connelly MC, Sigal M, Hodges D, Guiguemde A, Guy RK, Tropsha A.

J Chem Inf Model. 2013 Feb 25;53(2):475-92. doi: 10.1021/ci300421n. Epub 2013 Jan 23.

PMID:
23252936
[PubMed - indexed for MEDLINE]
Free PMC Article
20.

Does rational selection of training and test sets improve the outcome of QSAR modeling?

Martin TM, Harten P, Young DM, Muratov EN, Golbraikh A, Zhu H, Tropsha A.

J Chem Inf Model. 2012 Oct 22;52(10):2570-8. doi: 10.1021/ci300338w. Epub 2012 Oct 3.

PMID:
23030316
[PubMed - indexed for MEDLINE]

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