Confirmation of predicted activity for factor XIa inhibitors from a virtual screening approach

AIChE Journal

Volumn 60, Issue 8, 2014, Pages 2741-2746

  Li, Hang ^a   Visco, Donald P ^a   Leipzig, Nic D ^a  

^a University of Akron   (United States)

Author keywords

Bioengineering; Biomedical engineering; Medical

Indexed keywords

DIAGNOSIS; LEARNING SYSTEMS;

BIOENGINEERING; CLASSIFICATION MODELS; HIGH THROUGHPUT SCREENING; HIT RATE; MACHINE LEARNING CLASSIFICATION; MEDICAL; MICROAMOUNTS; MOLECULAR DESCRIPTORS; SCREENING APPROACHES; VIRTUAL SCREENING;

BIOMEDICAL ENGINEERING;

EID: 84903820616     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.14508     Document Type: Article

References (26)

1. National Center for Biotechnology information. http://www. ncbi.nlm.nih.gov/pccompound?cmd=search. Accessed August 14, 2013.
2. Martis E.A. Radhakrishnan R., Badve R.R. High-throughput screening: the hits and leads of drug discovery-an overview. J Appl Pharm Sci. 2011;01(01):2-10.
3. Yang DT, Flanders MM, Kim H, Rodgers GM. Elevated factor XI activity levels are associated with an increased odds ratio for cerebrovascular events. Am J Clin Pathol. 2006;126(3):411-415.
4. Meijers JCM, Tekelenburg WLH, Bouma BN, Bertina RM, Rosendaal FR. High levels of coagulation factor XI as a risk factor for venous thrombosis. N Engl J Med. 2000;342(10):696-701.
5. Tripodi A. Levels of coagulation factors and venous thromboembolism. Haematologica 2003;88(6):705-711.
6. Hirsh J, Fuster V, Ansell J, Halperin JL. American Heart Association/American College of Cardiology Foundation guide to warfarin therapy. Circulation 2003;107(12):1692-1711.
7. Choonara IA, Malia RG, Haynes BP, Hay CR, Cholerton S, Breckenridge AM, Preston FE, Park BK. The relationship between inhibition of vitamin-K 1, 2, 3-epoxide reductase and reduction of clotting factor activity with Warfarin. Br J Clin Pharmacol. 1988;25(1):1-7.
8. Trivedi LS, Rhee M, Galivan JH, Fasco MJ. Normal and Warfarin-resistant rat hepatocyte metabolism of vitamin-K 2, 3-epoxide-evidence for multiple pathways of hydroxyvitamin-K formation. Arch Biochem Biophys. 1988;264(1):67-73.
9. Minnema MC, Friederich PW, Levi M, von dem Borne PA, Mosnier LO, Meijers JC, Biemond BJ, Hack CE, Bouma BN, ten Cate H. Enhancement of rabbit jugular vein thrombolysis by neutralization of factor XI. In vivo evidence for a role of factor XI as an anti-fibrinolytic factor. J Clin Invest. 1998;101(1):10-14.
10. Goto S. Factor XIa as a possible new target of antithrombotic therapy. J Thromb Haemost. 2006;4(7):1494-1495.
11. Alvarez J, Shoichet B. Virtual Screening in Drug Discovery. Boca Raton: Taylor & Francis, 2005.
12. Doman TN, McGovern SL, Witherbee BJ, Kasten TP, Kurumbail R, Stallings WC, Connolly DT, Shoichet BK. Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. J Med Chem. 2002;45(11):2213-2221.
13. 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. Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening. J Chem Inf Model. 2013;53(2):475-492.
14. Ballester PJ, Westwood I, Laurieri N, Sim E, Richards WG. Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases. J R Soc Interface 2010;7(43):335-342.
15. Ji X, Zheng Y, Wang W, Sheng J, Hao J, Sun M. Virtual screening of novel reversible inhibitors for marine alkaline protease MP. J Mol Graph Model. 2013;46:125-131.
16. Faulon JL, Visco DP, Pophale RS. The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies. J Chem Inf Comput Sci. 2003;43(3):707-720.
17. Weis DC, Visco DP, Faulon JL. Data mining PubChem using a support vector machine with the Signature molecular descriptor: classification of factor XIa inhibitors. J Mol Graph Model. 2008;27(4):466-475.
18. Faulon JL. Stochastic generator of chemical-structure. 1. Application to the structure elucidation of large molecules. J Chem Inf Comput Sci. 1994;34(5):1204-1218.
19. Martin S, Roe D, Faulon JL. Predicting protein-protein interactions using signature products. Bioinformatics 2005;21(2):218-226.
20. Chemmangattuvalappil NG, Solvason CC, Bommareddy S, Eden MR. Molecular Signature descriptors for integrated flowsheet and molecular design. Comput-Aided Chem Eng. 2010;28:1267-1272.
21. Weis DC, Visco DP. Computer-aided molecular design using the Signature molecular descriptor: Application to solvent selection. Comput Chem Eng. 2010;34(7):1018-1029.
22. Carbonell P, Carlsson L, Faulon JL. Stereo Signature molecular descriptor. J Chem Inf Model. 2013;53(4):887-897.
23. Faulon JL, Churchwell CJ, Visco DP. The signature molecular descriptor. 2. Enumerating molecules from their extended valence sequences. J Chem Inf Comput Sci. 2003;43(3):721-734.
24. Vapnik V. Statistical Learning Theory. New York: Wiley-Interscience, 1998.
25. Diamond SL. Factor XIa 1536 HTS Dose Response Confirmation-BioAssay Summary, 2007.
26. Murray MF, Jurewicz AJ, Martin JD, Ho TF, Zhang H, Johanson KO, Kirkpatrick RB, Ma J, Lor LA, Thrall SH, Schwartz B. A high-throughput screen measuring ubiquitination of p53 by human mdm2. J Biomole Screen. 2007;12(8):1050-1058.