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Items: 35

1.

A precision therapy against cancers driven by KIT/PDGFRA mutations.

Evans EK, Gardino AK, Kim JL, Hodous BL, Shutes A, Davis A, Zhu XJ, Schmidt-Kittler O, Wilson D, Wilson K, DiPietro L, Zhang Y, Brooijmans N, LaBranche TP, Wozniak A, Gebreyohannes YK, Schöffski P, Heinrich MC, DeAngelo DJ, Miller S, Wolf B, Kohl N, Guzi T, Lydon N, Boral A, Lengauer C.

Sci Transl Med. 2017 Nov 1;9(414). pii: eaao1690. doi: 10.1126/scitranslmed.aao1690.

PMID:
29093181
2.

First Selective Small Molecule Inhibitor of FGFR4 for the Treatment of Hepatocellular Carcinomas with an Activated FGFR4 Signaling Pathway.

Hagel M, Miduturu C, Sheets M, Rubin N, Weng W, Stransky N, Bifulco N, Kim JL, Hodous B, Brooijmans N, Shutes A, Winter C, Lengauer C, Kohl NE, Guzi T.

Cancer Discov. 2015 Apr;5(4):424-37. doi: 10.1158/2159-8290.CD-14-1029. Epub 2015 Mar 16.

3.

Large scale meta-analysis of fragment-based screening campaigns: privileged fragments and complementary technologies.

Kutchukian PS, Wassermann AM, Lindvall MK, Wright SK, Ottl J, Jacob J, Scheufler C, Marzinzik A, Brooijmans N, Glick M.

J Biomol Screen. 2015 Jun;20(5):588-96. doi: 10.1177/1087057114565080. Epub 2014 Dec 30.

PMID:
25550355
4.

Inside the mind of a medicinal chemist: the role of human bias in compound prioritization during drug discovery.

Kutchukian PS, Vasilyeva NY, Xu J, Lindvall MK, Dillon MP, Glick M, Coley JD, Brooijmans N.

PLoS One. 2012;7(11):e48476. doi: 10.1371/journal.pone.0048476. Epub 2012 Nov 21.

5.

Identification of 2-oxatriazines as highly potent pan-PI3K/mTOR dual inhibitors.

Dehnhardt CM, Venkatesan AM, Chen Z, Delos-Santos E, Ayral-Kaloustian S, Brooijmans N, Yu K, Hollander I, Feldberg L, Lucas J, Mallon R.

Bioorg Med Chem Lett. 2011 Aug 15;21(16):4773-8. doi: 10.1016/j.bmcl.2011.06.063. Epub 2011 Jun 21.

PMID:
21763134
6.

Biased retrieval of chemical series in receptor-based virtual screening.

Brooijmans N, Cross JB, Humblet C.

J Comput Aided Mol Des. 2010 Dec;24(12):1053-62. doi: 10.1007/s10822-010-9394-9. Epub 2010 Oct 30.

PMID:
21053053
7.

Chemical space sampling in virtual screening by different crystal structures.

Brooijmans N, Humblet C.

Chem Biol Drug Des. 2010 Dec;76(6):472-9. doi: 10.1111/j.1747-0285.2010.01041.x. Epub 2010 Oct 19.

PMID:
20958920
8.

A lead discovery strategy driven by a comprehensive analysis of proteases in the peptide substrate space.

Sukuru SC, Nigsch F, Quancard J, Renatus M, Chopra R, Brooijmans N, Mikhailov D, Deng Z, Cornett A, Jenkins JL, Hommel U, Davies JW, Glick M.

Protein Sci. 2010 Nov;19(11):2096-109. doi: 10.1002/pro.490.

9.

A protein relational database and protein family knowledge bases to facilitate structure-based design analyses.

Mobilio D, Walker G, Brooijmans N, Nilakantan R, Denny RA, Dejoannis J, Feyfant E, Kowticwar RK, Mankala J, Palli S, Punyamantula S, Tatipally M, John RK, Humblet C.

Chem Biol Drug Des. 2010 Aug;76(2):142-53. doi: 10.1111/j.1747-0285.2010.00994.x.

PMID:
20629978
10.

5-ureidobenzofuranone indoles as potent and efficacious inhibitors of PI3 kinase-alpha and mTOR for the treatment of breast cancer.

Zhang N, Ayral-Kaloustian S, Anderson JT, Nguyen T, Das S, Venkatesan AM, Brooijmans N, Lucas J, Yu K, Hollander I, Mallon R.

Bioorg Med Chem Lett. 2010 Jun 15;20(12):3526-9. doi: 10.1016/j.bmcl.2010.04.139. Epub 2010 May 17.

PMID:
20483602
11.

Chemical space sampling by different scoring functions and crystal structures.

Brooijmans N, Humblet C.

J Comput Aided Mol Des. 2010 May;24(5):433-47. doi: 10.1007/s10822-010-9356-2. Epub 2010 Apr 18.

PMID:
20401681
12.

Synthesis and SAR of novel 4-morpholinopyrrolopyrimidine derivatives as potent phosphatidylinositol 3-kinase inhibitors.

Chen Z, Venkatesan AM, Dehnhardt CM, Ayral-Kaloustian S, Brooijmans N, Mallon R, Feldberg L, Hollander I, Lucas J, Yu K, Kong F, Mansour TS.

J Med Chem. 2010 Apr 22;53(8):3169-82. doi: 10.1021/jm901783v.

PMID:
20334367
13.

Novel benzofuran-3-one indole inhibitors of PI3 kinase-alpha and the mammalian target of rapamycin: hit to lead studies.

Bursavich MG, Brooijmans N, Feldberg L, Hollander I, Kim S, Lombardi S, Park K, Mallon R, Gilbert AM.

Bioorg Med Chem Lett. 2010 Apr 15;20(8):2586-90. doi: 10.1016/j.bmcl.2010.02.082. Epub 2010 Feb 23.

PMID:
20303263
14.

Discovery and optimization of 2-(4-substituted-pyrrolo[2,3-b]pyridin-3-yl)methylene-4-hydroxybenzofuran-3(2H)-ones as potent and selective ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR).

Tsou HR, MacEwan G, Birnberg G, Grosu G, Bursavich MG, Bard J, Brooijmans N, Toral-Barza L, Hollander I, Mansour TS, Ayral-Kaloustian S, Yu K.

Bioorg Med Chem Lett. 2010 Apr 1;20(7):2321-5. doi: 10.1016/j.bmcl.2010.01.135. Epub 2010 Feb 2.

PMID:
20188552
15.

4-Substituted-7-azaindoles bearing a ureidobenzofuranone moiety as potent and selective, ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR).

Tsou HR, MacEwan G, Birnberg G, Zhang N, Brooijmans N, Toral-Barza L, Hollander I, Ayral-Kaloustian S, Yu K.

Bioorg Med Chem Lett. 2010 Apr 1;20(7):2259-63. doi: 10.1016/j.bmcl.2010.02.012. Epub 2010 Feb 6.

PMID:
20188551
16.

Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor.

Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.

J Med Chem. 2010 Mar 25;53(6):2636-45. doi: 10.1021/jm901830p.

PMID:
20166697
17.

An enriched structural kinase database to enable kinome-wide structure-based analyses and drug discovery.

Brooijmans N, Chang YW, Mobilio D, Denny RA, Humblet C.

Protein Sci. 2010 Apr;19(4):763-74. doi: 10.1002/pro.355.

18.

Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition.

Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.

J Med Chem. 2010 Jan 28;53(2):897-910. doi: 10.1021/jm901370m.

PMID:
20025292
19.

Novel purine and pyrazolo[3,4-d]pyrimidine inhibitors of PI3 kinase-alpha: Hit to lead studies.

Gilbert AM, Nowak P, Brooijmans N, Bursavich MG, Dehnhardt C, Santos ED, Feldberg LR, Hollander I, Kim S, Lombardi S, Park K, Venkatesan AM, Mallon R.

Bioorg Med Chem Lett. 2010 Jan 15;20(2):636-9. doi: 10.1016/j.bmcl.2009.11.051. Epub 2009 Dec 5.

PMID:
19969455
20.

Lead optimization of N-3-substituted 7-morpholinotriazolopyrimidines as dual phosphoinositide 3-kinase/mammalian target of rapamycin inhibitors: discovery of PKI-402.

Dehnhardt CM, Venkatesan AM, Delos Santos E, Chen Z, Santos O, Ayral-Kaloustian S, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Chaudhary I, Yu K, Gibbons J, Abraham R, Mansour TS.

J Med Chem. 2010 Jan 28;53(2):798-810. doi: 10.1021/jm9014982.

PMID:
19968288
21.

Discovery of 3,6-dihydro-2H-pyran as a morpholine replacement in 6-aryl-1H-pyrazolo[3,4-d]pyrimidines and 2-arylthieno[3,2-d]pyrimidines: ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR).

Kaplan J, Verheijen JC, Brooijmans N, Toral-Barza L, Hollander I, Yu K, Zask A.

Bioorg Med Chem Lett. 2010 Jan 15;20(2):640-3. doi: 10.1016/j.bmcl.2009.11.050. Epub 2009 Dec 4.

PMID:
19963384
22.

Novel imidazolopyrimidines as dual PI3-Kinase/mTOR inhibitors.

Venkatesan AM, Dehnhardt CM, Chen Z, Santos ED, Dos Santos O, Bursavich M, Gilbert AM, Ellingboe JW, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham R, Mansour TS.

Bioorg Med Chem Lett. 2010 Jan 15;20(2):653-6. doi: 10.1016/j.bmcl.2009.11.057. Epub 2009 Dec 1.

PMID:
19954970
23.

A structural informatics approach to mine kinase knowledge bases.

Brooijmans N, Mobilio D, Walker G, Nilakantan R, Denny RA, Feyfant E, Diller D, Bikker J, Humblet C.

Drug Discov Today. 2010 Mar;15(5-6):203-9. doi: 10.1016/j.drudis.2009.11.005. Epub 2009 Dec 3. Review.

PMID:
19948242
24.

Morpholine derivatives greatly enhance the selectivity of mammalian target of rapamycin (mTOR) inhibitors.

Zask A, Kaplan J, Verheijen JC, Richard DJ, Curran K, Brooijmans N, Bennett EM, Toral-Barza L, Hollander I, Ayral-Kaloustian S, Yu K.

J Med Chem. 2009 Dec 24;52(24):7942-5. doi: 10.1021/jm901415x.

PMID:
19916508
25.

Discovery of 4-morpholino-6-aryl-1H-pyrazolo[3,4-d]pyrimidines as highly potent and selective ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR): optimization of the 6-aryl substituent.

Verheijen JC, Richard DJ, Curran K, Kaplan J, Lefever M, Nowak P, Malwitz DJ, Brooijmans N, Toral-Barza L, Zhang WG, Lucas J, Hollander I, Ayral-Kaloustian S, Mansour TS, Yu K, Zask A.

J Med Chem. 2009 Dec 24;52(24):8010-24. doi: 10.1021/jm9013828.

PMID:
19894727
26.

5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity.

Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.

Bioorg Med Chem. 2009 Dec 1;17(23):7933-48. doi: 10.1016/j.bmc.2009.10.020. Epub 2009 Oct 31.

PMID:
19884013
27.

Discovery of potent and selective inhibitors of the mammalian target of rapamycin (mTOR) kinase.

Nowak P, Cole DC, Brooijmans N, Bursavich MG, Curran KJ, Ellingboe JW, Gibbons JJ, Hollander I, Hu Y, Kaplan J, Malwitz DJ, Toral-Barza L, Verheijen JC, Zask A, Zhang WG, Yu K.

J Med Chem. 2009 Nov 26;52(22):7081-9. doi: 10.1021/jm9012642.

PMID:
19848404
28.

ATP-competitive inhibitors of the mammalian target of rapamycin: design and synthesis of highly potent and selective pyrazolopyrimidines.

Zask A, Verheijen JC, Curran K, Kaplan J, Richard DJ, Nowak P, Malwitz DJ, Brooijmans N, Bard J, Svenson K, Lucas J, Toral-Barza L, Zhang WG, Hollander I, Gibbons JJ, Abraham RT, Ayral-Kaloustian S, Mansour TS, Yu K.

J Med Chem. 2009 Aug 27;52(16):5013-6. doi: 10.1021/jm900851f.

PMID:
19645448
29.

Kinase domain mutations in cancer: implications for small molecule drug design strategies.

Bikker JA, Brooijmans N, Wissner A, Mansour TS.

J Med Chem. 2009 Mar 26;52(6):1493-509. doi: 10.1021/jm8010542. No abstract available.

PMID:
19239229
30.

Structure-based optimization of PKCtheta inhibitors.

Mosyak L, Xu Z, Joseph-McCarthy D, Brooijmans N, Somers W, Chaudhary D.

Biochem Soc Trans. 2007 Nov;35(Pt 5):1027-31. Review.

PMID:
17956269
31.

Development and validation of a modular, extensible docking program: DOCK 5.

Moustakas DT, Lang PT, Pegg S, Pettersen E, Kuntz ID, Brooijmans N, Rizzo RC.

J Comput Aided Mol Des. 2006 Oct-Nov;20(10-11):601-19. Epub 2006 Dec 6.

PMID:
17149653
32.

Principles and methods of docking and ligand design.

Krumrine J, Raubacher F, Brooijmans N, Kuntz I.

Methods Biochem Anal. 2003;44:443-76. Review. No abstract available.

PMID:
12647399
33.

Molecular recognition and docking algorithms.

Brooijmans N, Kuntz ID.

Annu Rev Biophys Biomol Struct. 2003;32:335-73. Epub 2003 Jan 28. Review.

PMID:
12574069
34.

Stability of macromolecular complexes.

Brooijmans N, Sharp KA, Kuntz ID.

Proteins. 2002 Sep 1;48(4):645-53.

PMID:
12211032
35.

The intrinsic electrostatic potential and the intermediate ring of charge in the acetylcholine receptor channel.

Wilson GG, Pascual JM, Brooijmans N, Murray D, Karlin A.

J Gen Physiol. 2000 Feb;115(2):93-106.

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