Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 20 of 32

1.

Unveiling the Kinomes of Leishmania infantum and L. braziliensis Empowers the Discovery of New Kinase Targets and Antileishmanial Compounds.

Borba JVB, Silva AC, Ramos PIP, Grazzia N, Miguel DC, Muratov EN, Furnham N, Andrade CH.

Comput Struct Biotechnol J. 2019 Feb 8;17:352-361. doi: 10.1016/j.csbj.2019.02.005. eCollection 2019.

2.

Discovery of new potent hits against intracellular Trypanosoma cruzi by QSAR-based virtual screening.

Melo-Filho CC, Braga RC, Muratov EN, Franco CH, Moraes CB, Freitas-Junior LH, Andrade CH.

Eur J Med Chem. 2019 Feb 1;163:649-659. doi: 10.1016/j.ejmech.2018.11.062. Epub 2018 Nov 29.

PMID:
30562700
3.

QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery.

Neves BJ, Braga RC, Melo-Filho CC, Moreira-Filho JT, Muratov EN, Andrade CH.

Front Pharmacol. 2018 Nov 13;9:1275. doi: 10.3389/fphar.2018.01275. eCollection 2018.

4.

Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships.

Low YS, Alves VM, Fourches D, Sedykh A, Andrade CH, Muratov EN, Rusyn I, Tropsha A.

J Chem Inf Model. 2018 Nov 26;58(11):2203-2213. doi: 10.1021/acs.jcim.8b00450. Epub 2018 Nov 9.

PMID:
30376324
5.

Computationally-guided drug repurposing enables the discovery of kinase targets and inhibitors as new schistosomicidal agents.

Giuliani S, Silva AC, Borba JVVB, Ramos PIP, Paveley RA, Muratov EN, Andrade CH, Furnham N.

PLoS Comput Biol. 2018 Oct 22;14(10):e1006515. doi: 10.1371/journal.pcbi.1006515. eCollection 2018 Oct.

6.

Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure-Activity Relationship Models.

Alves VM, Golbraikh A, Capuzzi SJ, Liu K, Lam WI, Korn DR, Pozefsky D, Andrade CH, Muratov EN, Tropsha A.

J Chem Inf Model. 2018 Jun 25;58(6):1214-1223. doi: 10.1021/acs.jcim.8b00124. Epub 2018 Jun 13.

PMID:
29809005
7.

Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors.

Capuzzi SJ, Sun W, Muratov EN, Martínez-Romero C, He S, Zhu W, Li H, Tawa G, Fisher EG, Xu M, Shinn P, Qiu X, García-Sastre A, Zheng W, Tropsha A.

J Med Chem. 2018 Apr 26;61(8):3582-3594. doi: 10.1021/acs.jmedchem.8b00035. Epub 2018 Apr 17.

8.

QSAR-Driven Design and Discovery of Novel Compounds With Antiplasmodial and Transmission Blocking Activities.

Lima MNN, Melo-Filho CC, Cassiano GC, Neves BJ, Alves VM, Braga RC, Cravo PVL, Muratov EN, Calit J, Bargieri DY, Costa FTM, Andrade CH.

Front Pharmacol. 2018 Mar 6;9:146. doi: 10.3389/fphar.2018.00146. eCollection 2018.

9.

Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.

Shen M, Asawa R, Zhang YQ, Cunningham E, Sun H, Tropsha A, Janzen WP, Muratov EN, Capuzzi SJ, Farag S, Jadhav A, Blatt J, Simeonov A, Martinez NJ.

Oncotarget. 2017 Dec 19;9(4):4758-4772. doi: 10.18632/oncotarget.23462. eCollection 2018 Jan 12.

10.

Chemotext: A Publicly Available Web Server for Mining Drug-Target-Disease Relationships in PubMed.

Capuzzi SJ, Thornton TE, Liu K, Baker N, Lam WI, O'Banion CP, Muratov EN, Pozefsky D, Tropsha A.

J Chem Inf Model. 2018 Feb 26;58(2):212-218. doi: 10.1021/acs.jcim.7b00589. Epub 2018 Jan 19.

11.

Chalcone Derivatives: Promising Starting Points for Drug Design.

Gomes MN, Muratov EN, Pereira M, Peixoto JC, Rosseto LP, Cravo PVL, Andrade CH, Neves BJ.

Molecules. 2017 Jul 25;22(8). pii: E1210. doi: 10.3390/molecules22081210. Review.

12.

Modernization of Enoxaparin Molecular Weight Determination Using Homogeneous Standards.

Arnold KM, Capuzzi SJ, Xu Y, Muratov EN, Carrick K, Szajek AY, Tropsha A, Liu J.

Pharmaceuticals (Basel). 2017 Jul 22;10(3). pii: E66. doi: 10.3390/ph10030066.

13.

Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals.

Braga RC, Alves VM, Muratov EN, Strickland J, Kleinstreuer N, Trospsha A, Andrade CH.

J Chem Inf Model. 2017 May 22;57(5):1013-1017. doi: 10.1021/acs.jcim.7b00194. Epub 2017 May 10.

PMID:
28459556
14.

Chemical toxicity prediction for major classes of industrial chemicals: Is it possible to develop universal models covering cosmetics, drugs, and pesticides?

Alves VM, Muratov EN, Zakharov A, Muratov NN, Andrade CH, Tropsha A.

Food Chem Toxicol. 2018 Feb;112:526-534. doi: 10.1016/j.fct.2017.04.008. Epub 2017 Apr 12.

15.

Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS.

Capuzzi SJ, Muratov EN, Tropsha A.

J Chem Inf Model. 2017 Mar 27;57(3):417-427. doi: 10.1021/acs.jcim.6b00465. Epub 2017 Feb 25.

16.

Chembench: A Publicly Accessible, Integrated Cheminformatics Portal.

Capuzzi SJ, Kim IS, Lam WI, Thornton TE, Muratov EN, Pozefsky D, Tropsha A.

J Chem Inf Model. 2017 Feb 27;57(2):105-108. doi: 10.1021/acs.jcim.6b00462. Epub 2017 Jan 19.

17.

QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni.

Melo-Filho CC, Dantas RF, Braga RC, Neves BJ, Senger MR, Valente WC, Rezende-Neto JM, Chaves WT, Muratov EN, Paveley RA, Furnham N, Kamentsky L, Carpenter AE, Silva-Junior FP, Andrade CH.

J Chem Inf Model. 2016 Jul 25;56(7):1357-72. doi: 10.1021/acs.jcim.6b00055. Epub 2016 Jun 16.

18.

QSAR Modeling and Prediction of Drug-Drug Interactions.

Zakharov AV, Varlamova EV, Lagunin AA, Dmitriev AV, Muratov EN, Fourches D, Kuz'min VE, Poroikov VV, Tropsha A, Nicklaus MC.

Mol Pharm. 2016 Feb 1;13(2):545-56. doi: 10.1021/acs.molpharmaceut.5b00762. Epub 2016 Jan 5.

PMID:
26669717
19.

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.

20.

Universal Approach for Structural Interpretation of QSAR/QSPR Models.

Polishchuk PG, Kuz'min VE, Artemenko AG, Muratov EN.

Mol Inform. 2013 Oct;32(9-10):843-53. doi: 10.1002/minf.201300029. Epub 2013 Sep 16.

PMID:
27480236

Supplemental Content

Loading ...
Support Center