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Results: 1 to 20 of 43

1.

Recommendations for evaluation of computational methods.

Jain AN, Nicholls A.

J Comput Aided Mol Des. 2008 Mar-Apr;22(3-4):133-9. doi: 10.1007/s10822-008-9196-5. Epub 2008 Mar 13. Review.

PMID:
18338228
[PubMed - indexed for MEDLINE]
Free PMC Article
2.

Theoretical and practical considerations in virtual screening: a beaten field?

Kontoyianni M, Madhav P, Suchanek E, Seibel W.

Curr Med Chem. 2008;15(2):107-16. Review.

PMID:
18220766
[PubMed - indexed for MEDLINE]
3.

Advances and applications of binding affinity prediction methods in drug discovery.

Parenti MD, Rastelli G.

Biotechnol Adv. 2012 Jan-Feb;30(1):244-50. doi: 10.1016/j.biotechadv.2011.08.003. Epub 2011 Aug 12. Review.

PMID:
21856406
[PubMed - indexed for MEDLINE]
4.

Free resources to assist structure-based virtual ligand screening experiments.

Villoutreix BO, Renault N, Lagorce D, Sperandio O, Montes M, Miteva MA.

Curr Protein Pept Sci. 2007 Aug;8(4):381-411. Review.

PMID:
17696871
[PubMed - indexed for MEDLINE]
5.

Computational analysis of the interaction between ligand-receptor pairs.

Jiang Z.

Curr Pharm Des. 2008;14(6):588-92. Review.

PMID:
18336302
[PubMed - indexed for MEDLINE]
6.

[Development of antituberculous drugs: current status and future prospects].

Tomioka H, Namba K.

Kekkaku. 2006 Dec;81(12):753-74. Review. Japanese.

PMID:
17240921
[PubMed - indexed for MEDLINE]
7.

Data structures and computational tools for the extraction of SAR information from large compound sets.

Wawer M, Lounkine E, Wassermann AM, Bajorath J.

Drug Discov Today. 2010 Aug;15(15-16):630-9. doi: 10.1016/j.drudis.2010.06.004. Epub 2010 Jun 12. Review.

PMID:
20547243
[PubMed - indexed for MEDLINE]
8.

Virtual screening and its integration with modern drug design technologies.

Guido RV, Oliva G, Andricopulo AD.

Curr Med Chem. 2008;15(1):37-46. Review.

PMID:
18220761
[PubMed - indexed for MEDLINE]
9.

Predictive QSAR modeling workflow, model applicability domains, and virtual screening.

Tropsha A, Golbraikh A.

Curr Pharm Des. 2007;13(34):3494-504. Review.

PMID:
18220786
[PubMed - indexed for MEDLINE]
10.

Virtual screening in drug discovery -- a computational perspective.

Reddy AS, Pati SP, Kumar PP, Pradeep HN, Sastry GN.

Curr Protein Pept Sci. 2007 Aug;8(4):329-51. Review.

PMID:
17696867
[PubMed - indexed for MEDLINE]
11.

Bayesian methods in virtual screening and chemical biology.

Bender A.

Methods Mol Biol. 2011;672:175-96. doi: 10.1007/978-1-60761-839-3_7. Review.

PMID:
20838969
[PubMed - indexed for MEDLINE]
12.

Fragment analysis in small molecule discovery.

Merlot C, Domine D, Church DJ.

Curr Opin Drug Discov Devel. 2002 May;5(3):391-9. Review.

PMID:
12058614
[PubMed - indexed for MEDLINE]
13.

Docking and scoring in virtual screening for drug discovery: methods and applications.

Kitchen DB, Decornez H, Furr JR, Bajorath J.

Nat Rev Drug Discov. 2004 Nov;3(11):935-49. Review.

PMID:
15520816
[PubMed - indexed for MEDLINE]
14.

Importance of molecular computer modeling in anticancer drug development.

Geromichalos GD.

J BUON. 2007 Sep;12 Suppl 1:S101-18. Review.

PMID:
17935268
[PubMed - indexed for MEDLINE]
15.

Computational approaches for protein function prediction: a combined strategy from multiple sequence alignment to molecular docking-based virtual screening.

Pierri CL, Parisi G, Porcelli V.

Biochim Biophys Acta. 2010 Sep;1804(9):1695-712. doi: 10.1016/j.bbapap.2010.04.008. Epub 2010 Apr 28. Review.

PMID:
20433957
[PubMed - indexed for MEDLINE]
Free Article
16.

The role of computational methods in the identification of bioactive compounds.

Glick M, Jacoby E.

Curr Opin Chem Biol. 2011 Aug;15(4):540-6. doi: 10.1016/j.cbpa.2011.02.021. Epub 2011 Mar 14. Review.

PMID:
21411361
[PubMed - indexed for MEDLINE]
17.

Virtual screening in lead discovery and optimization.

Jain AN.

Curr Opin Drug Discov Devel. 2004 Jul;7(4):396-403. Review.

PMID:
15338948
[PubMed - indexed for MEDLINE]
18.

Docking, virtual high throughput screening and in silico fragment-based drug design.

Zoete V, Grosdidier A, Michielin O.

J Cell Mol Med. 2009 Feb;13(2):238-48. doi: 10.1111/j.1582-4934.2008.00665.x. Epub 2009 Jan 21. Review.

PMID:
19183238
[PubMed - indexed for MEDLINE]
19.

A structural feature-based computational approach for toxicology predictions.

Valerio LG, Yang C, Arvidson KB, Kruhlak NL.

Expert Opin Drug Metab Toxicol. 2010 Apr;6(4):505-18. doi: 10.1517/17425250903499286. Review.

PMID:
20074001
[PubMed - indexed for MEDLINE]
20.

Comparative modeling: the state of the art and protein drug target structure prediction.

Liu T, Tang GW, Capriotti E.

Comb Chem High Throughput Screen. 2011 Jul;14(6):532-47. Review.

PMID:
21521153
[PubMed - indexed for MEDLINE]

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