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Items: 1 to 20 of 185

1.

Novel chemical space exploration via natural products.

Rosén J, Gottfries J, Muresan S, Backlund A, Oprea TI.

J Med Chem. 2009 Apr 9;52(7):1953-62. doi: 10.1021/jm801514w.

2.

Charting, navigating, and populating natural product chemical space for drug discovery.

Lachance H, Wetzel S, Kumar K, Waldmann H.

J Med Chem. 2012 Jul 12;55(13):5989-6001. doi: 10.1021/jm300288g. Epub 2012 May 11. Review.

PMID:
22537178
3.

ChemGPS-NP: tuned for navigation in biologically relevant chemical space.

Larsson J, Gottfries J, Muresan S, Backlund A.

J Nat Prod. 2007 May;70(5):789-94. Epub 2007 Apr 18.

PMID:
17439280
4.

Investigating Pharmacological Similarity by Charting Chemical Space.

Buonfiglio R, Engkvist O, Várkonyi P, Henz A, Vikeved E, Backlund A, Kogej T.

J Chem Inf Model. 2015 Nov 23;55(11):2375-90. doi: 10.1021/acs.jcim.5b00375. Epub 2015 Nov 2.

PMID:
26484706
5.

Public databases of plant natural products for computational drug discovery.

Tung CW.

Curr Comput Aided Drug Des. 2014;10(3):191-6.

PMID:
24724941
6.

Expanding the medicinally relevant chemical space with compound libraries.

López-Vallejo F, Giulianotti MA, Houghten RA, Medina-Franco JL.

Drug Discov Today. 2012 Jul;17(13-14):718-26. doi: 10.1016/j.drudis.2012.04.001. Epub 2012 Apr 10. Review.

PMID:
22515962
7.

ChemGPS-NP(Web): chemical space navigation online.

Rosén J, Lövgren A, Kogej T, Muresan S, Gottfries J, Backlund A.

J Comput Aided Mol Des. 2009 Apr;23(4):253-9. doi: 10.1007/s10822-008-9255-y. Epub 2008 Dec 10.

PMID:
19082743
8.
10.

BioCores: identification of a drug/natural product-based privileged structural motif for small-molecule lead discovery.

Kombarov R, Altieri A, Genis D, Kirpichenok M, Kochubey V, Rakitina N, Titarenko Z.

Mol Divers. 2010 Feb;14(1):193-200. doi: 10.1007/s11030-009-9157-5. Epub 2009 May 26.

PMID:
19468851
11.

Expanding the ChemGPS chemical space with natural products.

Larsson J, Gottfries J, Bohlin L, Backlund A.

J Nat Prod. 2005 Jul;68(7):985-91.

PMID:
16038536
12.

Cheminformatics analysis of natural products: lessons from nature inspiring the design of new drugs.

Ertl P, Schuffenhauer A.

Prog Drug Res. 2008;66:217, 219-35. Review.

PMID:
18416307
13.

Large-scale similarity search profiling of ChEMBL compound data sets.

Heikamp K, Bajorath J.

J Chem Inf Model. 2011 Aug 22;51(8):1831-9. doi: 10.1021/ci200199u. Epub 2011 Jul 14.

PMID:
21728295
14.

Identification of bioactive natural products by pharmacophore-based virtual screening.

Schuster D, Wolber G.

Curr Pharm Des. 2010 May;16(15):1666-81. Review.

PMID:
20222852
15.

Computational identification of bioactive natural products by structure activity relationship.

Zhou X, Li Y, Chen X.

J Mol Graph Model. 2010 Aug 24;29(1):38-45. doi: 10.1016/j.jmgm.2010.04.007. Epub 2010 Apr 28.

PMID:
20488738
16.

A screening pattern recognition method finds new and divergent targets for drugs and natural products.

Wassermann AM, Lounkine E, Urban L, Whitebread S, Chen S, Hughes K, Guo H, Kutlina E, Fekete A, Klumpp M, Glick M.

ACS Chem Biol. 2014 Jul 18;9(7):1622-31. doi: 10.1021/cb5001839. Epub 2014 Jun 2.

PMID:
24802392
17.

"Bayes affinity fingerprints" improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept?

Bender A, Jenkins JL, Glick M, Deng Z, Nettles JH, Davies JW.

J Chem Inf Model. 2006 Nov-Dec;46(6):2445-56.

PMID:
17125186
18.

Identifying enriched drug fragments as possible candidates for metabolic engineering.

Sharma S, Karri K, Thapa I, Bastola D, Ghersi D.

BMC Med Genomics. 2016 Aug 10;9 Suppl 2:46. doi: 10.1186/s12920-016-0205-6.

19.

Bioactivity-guided navigation of chemical space.

Bon RS, Waldmann H.

Acc Chem Res. 2010 Aug 17;43(8):1103-14. doi: 10.1021/ar100014h.

PMID:
20481515
20.

TargetHunter: an in silico target identification tool for predicting therapeutic potential of small organic molecules based on chemogenomic database.

Wang L, Ma C, Wipf P, Liu H, Su W, Xie XQ.

AAPS J. 2013 Apr;15(2):395-406. doi: 10.1208/s12248-012-9449-z. Epub 2013 Jan 5.

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