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Items: 14

1.

Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange.

Nnadi CI, Jenkins ML, Gentile DR, Bateman LA, Zaidman D, Balius TE, Nomura DK, Burke JE, Shokat KM, London N.

J Chem Inf Model. 2018 Feb 26;58(2):464-471. doi: 10.1021/acs.jcim.7b00399. Epub 2018 Jan 31.

PMID:
29320178
2.

Customizable de novo design strategies for DOCK: Application to HIVgp41 and other therapeutic targets.

Allen WJ, Fochtman BC, Balius TE, Rizzo RC.

J Comput Chem. 2017 Nov 15;38(30):2641-2663. doi: 10.1002/jcc.25052. Epub 2017 Sep 22.

PMID:
28940386
3.

Testing inhomogeneous solvation theory in structure-based ligand discovery.

Balius TE, Fischer M, Stein RM, Adler TB, Nguyen CN, Cruz A, Gilson MK, Kurtzman T, Shoichet BK.

Proc Natl Acad Sci U S A. 2017 Aug 15;114(33):E6839-E6846. doi: 10.1073/pnas.1703287114. Epub 2017 Jul 31.

4.

Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotype A.

Teng YH, Berger WT, Nesbitt NM, Kumar K, Balius TE, Rizzo RC, Tonge PJ, Ojima I, Swaminathan S.

Bioorg Med Chem. 2015 Sep 1;23(17):5489-95. doi: 10.1016/j.bmc.2015.07.040. Epub 2015 Jul 27.

PMID:
26275678
5.

DOCK 6: Impact of new features and current docking performance.

Allen WJ, Balius TE, Mukherjee S, Brozell SR, Moustakas DT, Lang PT, Case DA, Kuntz ID, Rizzo RC.

J Comput Chem. 2015 Jun 5;36(15):1132-56. doi: 10.1002/jcc.23905.

6.

Homologous ligands accommodated by discrete conformations of a buried cavity.

Merski M, Fischer M, Balius TE, Eidam O, Shoichet BK.

Proc Natl Acad Sci U S A. 2015 Apr 21;112(16):5039-44. doi: 10.1073/pnas.1500806112. Epub 2015 Apr 6. Erratum in: Proc Natl Acad Sci U S A. 2015 Sep 1;112(35):E4971.

7.

Grid-based molecular footprint comparison method for docking and de novo design: application to HIVgp41.

Balius TE, Allen WJ, Mukherjee S, Rizzo RC.

J Comput Chem. 2013 May 30;34(14):1226-1240. doi: 10.1002/jcc.23245. Epub 2013 Feb 22.

8.

Targeting fatty acid binding protein (FABP) anandamide transporters - a novel strategy for development of anti-inflammatory and anti-nociceptive drugs.

Berger WT, Ralph BP, Kaczocha M, Sun J, Balius TE, Rizzo RC, Haj-Dahmane S, Ojima I, Deutsch DG.

PLoS One. 2012;7(12):e50968. doi: 10.1371/journal.pone.0050968. Epub 2012 Dec 7.

9.

Evaluation of DOCK 6 as a pose generation and database enrichment tool.

Brozell SR, Mukherjee S, Balius TE, Roe DR, Case DA, Rizzo RC.

J Comput Aided Mol Des. 2012 Jun;26(6):749-73. doi: 10.1007/s10822-012-9565-y. Epub 2012 May 9.

10.

Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons.

Balius TE, Mukherjee S, Rizzo RC.

J Comput Chem. 2011 Jul 30;32(10):2273-89. doi: 10.1002/jcc.21814. Epub 2011 May 3.

11.

Docking validation resources: protein family and ligand flexibility experiments.

Mukherjee S, Balius TE, Rizzo RC.

J Chem Inf Model. 2010 Nov 22;50(11):1986-2000. doi: 10.1021/ci1001982. Epub 2010 Oct 29.

12.

Origins of resistance to the HIVgp41 viral entry inhibitor T20.

McGillick BE, Balius TE, Mukherjee S, Rizzo RC.

Biochemistry. 2010 May 4;49(17):3575-92. doi: 10.1021/bi901915g.

13.

Quantitative prediction of fold resistance for inhibitors of EGFR.

Balius TE, Rizzo RC.

Biochemistry. 2009 Sep 8;48(35):8435-48. doi: 10.1021/bi900729a.

14.

Vorinostat increases carboplatin and paclitaxel activity in non-small-cell lung cancer cells.

Owonikoko TK, Ramalingam SS, Kanterewicz B, Balius TE, Belani CP, Hershberger PA.

Int J Cancer. 2010 Feb 1;126(3):743-55. doi: 10.1002/ijc.24759.

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