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Items: 1 to 20 of 102

1.

A novel two-step QSAR modeling work flow to predict selectivity and activity of HDAC inhibitors.

Zhao L, Xiang Y, Song J, Zhang Z.

Bioorg Med Chem Lett. 2013 Feb 15;23(4):929-33. doi: 10.1016/j.bmcl.2012.12.067. Epub 2013 Jan 3.

PMID:
23321563
2.

Novel inhibitors of human histone deacetylase (HDAC) identified by QSAR modeling of known inhibitors, virtual screening, and experimental validation.

Tang H, Wang XS, Huang XP, Roth BL, Butler KV, Kozikowski AP, Jung M, Tropsha A.

J Chem Inf Model. 2009 Feb;49(2):461-76. doi: 10.1021/ci800366f.

PMID:
19182860
3.

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening.

Hsieh JH, Wang XS, Teotico D, Golbraikh A, Tropsha A.

J Comput Aided Mol Des. 2008 Sep;22(9):593-609. doi: 10.1007/s10822-008-9199-2. Epub 2008 Mar 13.

PMID:
18338225
4.

Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F.

Wang XS, Tang H, Golbraikh A, Tropsha A.

J Chem Inf Model. 2008 May;48(5):997-1013. doi: 10.1021/ci700404c. Epub 2008 May 10.

PMID:
18470978
5.

Pharmacophore and QSAR studies to design novel histone deacetylase 2 inhibitors.

Xiang Y, Hou Z, Zhang Z.

Chem Biol Drug Des. 2012 May;79(5):760-70. doi: 10.1111/j.1747-0285.2012.01341.x. Epub 2012 Feb 15.

PMID:
22268420
6.

Investigation on the isoform selectivity of histone deacetylase inhibitors using chemical feature based pharmacophore and docking approaches.

Zhu Y, Li HF, Lu S, Zheng YX, Wu Z, Tang WF, Zhou X, Lu T.

Eur J Med Chem. 2010 May;45(5):1777-91. doi: 10.1016/j.ejmech.2010.01.010. Epub 2010 Jan 28.

PMID:
20153566
7.

A lazy learning-based QSAR classification study for screening potential histone deacetylase 8 (HDAC8) inhibitors.

Cao GP, Arooj M, Thangapandian S, Park C, Arulalapperumal V, Kim Y, Kwon YJ, Kim HH, Suh JK, Lee KW.

SAR QSAR Environ Res. 2015;26(5):397-420. doi: 10.1080/1062936X.2015.1040453.

PMID:
25986171
8.

Combinatorial QSAR of ambergris fragrance compounds.

Kovatcheva A, Golbraikh A, Oloff S, Xiao YD, Zheng W, Wolschann P, Buchbauer G, Tropsha A.

J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):582-95.

PMID:
15032539
9.

Developing consensus 3D-QSAR and pharmacophore models for several beta-secretase, farnesyl transferase and histone deacetylase inhibitors.

Wei HY, Chen GJ, Chen CL, Lin TH.

J Mol Model. 2012 Feb;18(2):675-92. doi: 10.1007/s00894-011-1094-4. Epub 2011 May 12.

PMID:
21562827
10.

3D QSAR of aminophenyl benzamide derivatives as histone deacetylase inhibitors.

Mahipal, Tanwar OP, Karthikeyan C, Moorthy NS, Trivedi P.

Med Chem. 2010 Sep;6(5):277-85.

PMID:
20977417
11.

Quantitative structure-activity relationship analysis and virtual screening studies for identifying HDAC2 inhibitors from known HDAC bioactive chemical libraries.

Pham-The H, Casañola-Martin G, Diéguez-Santana K, Nguyen-Hai N, Ngoc NT, Vu-Duc L, Le-Thi-Thu H.

SAR QSAR Environ Res. 2017 Mar;28(3):199-220. doi: 10.1080/1062936X.2017.1294198. Epub 2017 Feb 28.

PMID:
28332438
12.

TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices.

Casañola-Martín GM, Marrero-Ponce Y, Khan MT, Ather A, Sultan S, Torrens F, Rotondo R.

Bioorg Med Chem. 2007 Feb 1;15(3):1483-503. Epub 2006 Nov 2.

PMID:
17110117
13.

Computational identification of novel histone deacetylase inhibitors by docking based QSAR.

Nair SB, Teli MK, Pradeep H, Rajanikant GK.

Comput Biol Med. 2012 Jun;42(6):697-705. doi: 10.1016/j.compbiomed.2012.04.001. Epub 2012 Apr 21.

PMID:
22521374
14.

QSAR modeling to design selective histone deacetylase 8 (HDAC8) inhibitors.

Cao GP, Thangapandian S, Son M, Kumar R, Choi YJ, Kim Y, Kwon YJ, Kim HH, Suh JK, Lee KW.

Arch Pharm Res. 2016 Oct;39(10):1356-1369. Epub 2016 Aug 19.

PMID:
27542119
15.

Quantitative structure-activity relationship study of histone deacetylase inhibitors.

Xie A, Liao C, Li Z, Ning Z, Hu W, Lu X, Shi L, Zhou J.

Curr Med Chem Anticancer Agents. 2004 May;4(3):273-99.

PMID:
15134505
17.

Amide-based derivatives of β-alanine hydroxamic acid as histone deacetylase inhibitors: attenuation of potency through resonance effects.

Liao V, Liu T, Codd R.

Bioorg Med Chem Lett. 2012 Oct 1;22(19):6200-4. doi: 10.1016/j.bmcl.2012.08.006. Epub 2012 Aug 9.

PMID:
22932316
18.

Application of validated QSAR models of D1 dopaminergic antagonists for database mining.

Oloff S, Mailman RB, Tropsha A.

J Med Chem. 2005 Nov 17;48(23):7322-32.

PMID:
16279792
19.

Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst HypoGen and k-nearest neighbor QSAR methods.

Xiao Z, Varma S, Xiao YD, Tropsha A.

J Mol Graph Model. 2004 Oct;23(2):129-38.

PMID:
15363455
20.

Exploration of a binding mode of indole amide analogues as potent histone deacetylase inhibitors and 3D-QSAR analyses.

Guo Y, Xiao J, Guo Z, Chu F, Cheng Y, Wu S.

Bioorg Med Chem. 2005 Sep 15;13(18):5424-34.

PMID:
15963726

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