Marc Nicklaus

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Yun Sang-Moon; Moulaei Tinoush; Lim Dan; Bang Jeong K; Park Jung-Eun; Shenoy Shilpa R; Liu Fa; Kang Young H; Liao Chenzhong; Soung Nak-Kyun; Lee Sunhee; Yoon Do-Young; Lim Yoongho; Lee Dong-Hee; Otaka Akira; Appella Ettore; McMahon James B; Nicklaus Marc C; Burke Terrence R; Yaffe Michael B; Wlodawer Alexander; Lee Kyung S
Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1.
Filippov Igor V; Nicklaus Marc C
Optical structure recognition software to recover chemical information: OSRA, an open source solution.
Choi Won Jun; Kim Sung-Eun; Stephen Andrew G; Weidlich Iwona; Giubellino Alessio; Liu Fa; Worthy Karen M; Bindu Lakshman; Fivash Matthew J; Nicklaus Marc C; Bottaro Donald P; Fisher Robert J; Burke Terrence R
Identification of Shc Src homology 2 domain-binding peptoid-peptide hybrids.

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2009: Yun Sang-Moon; Moulaei Tinoush; Lim Dan; Bang Jeong K; Park Jung-Eun; Shenoy Shilpa R; Liu Fa; Kang Young H; Liao Chenzhong; Soung Nak-Kyun; Lee Sunhee; Yoon Do-Young; Lim Yoongho; Lee Dong-Hee; Otaka Akira; Appella Ettore; McMahon James B; Nicklaus Marc C; Burke Terrence R; Yaffe Michael B; Wlodawer Alexander; Lee Kyung S
Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1.
Nature structural & molecular biology 2009;16(8):876-82.
2009: Filippov Igor V; Nicklaus Marc C
Optical structure recognition software to recover chemical information: OSRA, an open source solution.
Journal of chemical information and modeling 2009;49(3):740-3.
2009: Choi Won Jun; Kim Sung-Eun; Stephen Andrew G; Weidlich Iwona; Giubellino Alessio; Liu Fa; Worthy Karen M; Bindu Lakshman; Fivash Matthew J; Nicklaus Marc C; Bottaro Donald P; Fisher Robert J; Burke Terrence R
Identification of Shc Src homology 2 domain-binding peptoid-peptide hybrids.
Journal of medicinal chemistry 2009;52(6):1612-8.
2009: Peach Megan L; Tan Nelly; Choyke Sarah J; Giubellino Alessio; Athauda Gagani; Burke Terrence R; Nicklaus Marc C; Bottaro Donald P
Directed discovery of agents targeting the Met tyrosine kinase domain by virtual screening.
Journal of medicinal chemistry 2009;52(4):943-51.
2008: Barchi Joseph J; Karki Rajeshri G; Nicklaus Marc C; Siddiqui Maqbool A; George Clifford; Mikhailopulo Igor A; Marquez Victor E
Comprehensive structural studies of 2',3'-difluorinated nucleosides: comparison of theory, solution, and solid state.
Journal of the American Chemical Society 2008;130(28):9048-57.
2007: Liao Chenzhong; Karki Rajeshri G; Marchand Christophe; Pommier Yves; Nicklaus Marc C
Virtual screening application of a model of full-length HIV-1 integrase complexed with viral DNA.
Bioorganic & medicinal chemistry letters 2007;17(19):5361-5.
2007: Comin Maria J; Agbaria Riad; Ben-Kasus Tsipi; Huleihel Mahmoud; Liao Chenzhong; Sun Guangyu; Nicklaus Marc C; Deschamps Jeffrey R; Parrish Damon A; Marquez Victor E
Sculpting the bicyclo[3.1.0]hexane template of carbocyclic nucleosides to improve recognition by herpes thymidine kinase.
Journal of the American Chemical Society 2007;129(19):6216-22.
2007: Kang Sang-Uk; Choi Won Jun; Oishi Shinya; Lee Kyeong; Karki Rajeshri G; Worthy Karen M; Bindu Lakshman K; Nicklaus Marc C; Fisher Robert J; Burke Terrence R
Examination of acylated 4-aminopiperidine-4-carboxylic acid residues in the phosphotyrosyl+1 position of Grb2 SH2 domain-binding tripeptides.
Journal of medicinal chemistry 2007;50(8):1978-82.
2006: Zhao Xue Zhi; Semenova Elena A; Liao Chenzhong; Nicklaus Marc; Pommier Yves; Burke Terrence R
Biotinylated biphenyl ketone-containing 2,4-dioxobutanoic acids designed as HIV-1 integrase photoaffinity ligands.
Bioorganic & medicinal chemistry 2006;14(23):7816-25.
2006: Jiang Sheng; Li Peng; Peach Megan L; Bindu Lakshman; Worthy Karen W; Fisher Robert J; Burke Terrence R; Nicklaus Marc; Roller Peter P
Structure-based design of potent Grb2-SH2 domain antagonists not relying on phosphotyrosine mimics.
Biochemical and biophysical research communications 2006;349(2):497-503.
2006: Choi Won Jun; Shi Zhen-Dan; Worthy Karen M; Bindu Lakshman; Karki Rajeshri G; Nicklaus Marc C; Fisher Robert J; Burke Terrence R
Application of azide-alkyne cycloaddition 'click chemistry' for the synthesis of Grb2 SH2 domain-binding macrocycles.
Bioorganic & medicinal chemistry letters 2006;16(20):5265-9.
2006: Baleja James D; Cherry Jonathan J; Liu Zhiguo; Gao Hua; Nicklaus Marc C; Voigt Johannes H; Chen Jason J; Androphy Elliot J
Identification of inhibitors to papillomavirus type 16 E6 protein based on three-dimensional structures of interacting proteins.
Antiviral research 2006;72(1):49-59.
2006: Richard Ann M; Gold Lois Swirsky; Nicklaus Marc C
Chemical structure indexing of toxicity data on the internet: moving toward a flat world.
Current opinion in drug discovery & development 2006;9(3):314-25.
2006: Simmons Denise Perry; Peach Megan L; Friedman Jonathan R; Green Michael M B; Nicklaus Marc C; De Luca Luigi M
Evidence that sequence homologous region in LRAT-like proteins possesses anti-proliferative activity and DNA binding properties: translational implications and mechanism of action.
Carcinogenesis 2006;27(4):693-707.
2005: Kang Ji-Hye; Peach Megan L; Pu Yongmei; Lewin Nancy E; Nicklaus Marc C; Blumberg Peter M; Marquez Victor E
Conformationally constrained analogues of diacylglycerol (DAG). 25. Exploration of the sn-1 and sn-2 carbonyl functionality reveals the essential role of the sn-1 carbonyl at the lipid interface in the binding of DAG-lactones to protein kinase C.
Journal of medicinal chemistry 2005;48(18):5738-48.
2005: Sun Guangyu; Nicklaus Marc C; Xie Rui-Hua
Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6.
The journal of physical chemistry. A 2005;109(20):4617-22.
2005: Shi Zhen-Dan; Karki Rajeshri G; Worthy Karen M; Bindu Lakshman K; Nicklaus Marc C; Fisher Robert J; Burke Terrence R
Utilization of a common pathway for the synthesis of high affinity macrocyclic Grb2 SH2 domain-binding peptide mimetics that differ in the configuration at one ring junction.
Chemistry & biodiversity 2005;2(4):447-56.
2005: Oishi Shinya; Karki Rajeshri G; Shi Zhen-Dan; Worthy Karen M; Bindu Lakshman; Chertov Oleg; Esposito Dominic; Frank Peter; Gillette William K; Maderia Melissa; Hartley James; Nicklaus Marc C; Barchi Joseph J; Fisher Robert J; Burke Terrence R
Evaluation of macrocyclic Grb2 SH2 domain-binding peptide mimetics prepared by ring-closing metathesis of C-terminal allylglycines with an N-terminal beta-vinyl-substituted phosphotyrosyl mimetic.
Bioorganic & medicinal chemistry 2005;13(7):2431-8.
2005: Shi Zhen-Dan; Karki Rajeshri G; Oishi Shinya; Worthy Karen M; Bindu Lakshman K; Dharmawardana Pathirage G; Nicklaus Marc C; Bottaro Donald P; Fisher Robert J; Burke Terrence R
Utilization of a nitrobenzoxadiazole (NBD) fluorophore in the design of a Grb2 SH2 domain-binding peptide mimetic.
Bioorganic & medicinal chemistry letters 2005;15(5):1385-8.
2005: Williams Kerry L; Zhang Yijun; Shkriabai Nick; Karki Rajeshri G; Nicklaus Marc C; Kotrikadze Nana; Hess Sonja; Le Grice Stuart F J; Craigie Robert; Pathak Vinay K; Kvaratskhelia Mamuka
Mass spectrometric analysis of the HIV-1 integrase-pyridoxal 5'-phosphate complex reveals a new binding site for a nucleotide inhibitor.
The Journal of biological chemistry 2005;280(9):7949-55.
2005: Oishi Shinya; Karki Rajeshri G; Kang Sang-Uk; Wang Xiangzhu; Worthy Karen M; Bindu Lakshman K; Nicklaus Marc C; Fisher Robert J; Burke Terrence R
Design and synthesis of conformationally constrained Grb2 SH2 domain binding peptides employing alpha-methylphenylalanyl based phosphotyrosyl mimetics.
Journal of medicinal chemistry 2005;48(3):764-72.
2005: Sun Guangyu; Voigt Johannes H; Marquez Victor E; Nicklaus Marc C
Prosit, an online service to calculate pseudorotational parameters of nucleosides and nucleotides.
Nucleosides, nucleotides & nucleic acids 2005;24(5-7):1029-32.
2005: Lung Feng-Di T; Chang Chiung-Wen; Chong Meng-Chin; Liou Chien-Chung; Li Peng; Peach Megan L; Nicklaus Marc C; Lou Bih-Show; Roller Peter P
Small nonphosphorylated Grb2-SH2 domain antagonists evaluated by surface plasmon resonance technology.
Biopolymers 2005;80(5):628-35.
2004: Karki Rajeshri G; Tang Yun; Burke Terrence R; Nicklaus Marc C
Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design.
Journal of computer-aided molecular design 2004;18(12):739-60.
2004: Sun Guangyu; Voigt Johannes H; Filippov Igor V; Marquez Victor E; Nicklaus Marc C
PROSIT: pseudo-rotational online service and interactive tool, applied to a conformational survey of nucleosides and nucleotides.
Journal of chemical information and computer sciences 2004;44(5):1752-62.
2004: Tamamura Hirokazu; Sigano Dina M; Lewin Nancy E; Peach Megan L; Nicklaus Marc C; Blumberg Peter M; Marquez Victor E
Conformationally constrained analogues of diacylglycerol (DAG). 23. Hydrophobic ligand-protein interactions versus ligand-lipid interactions of DAG-lactones with protein kinase C (PK-C).
Journal of medicinal chemistry 2004;47(20):4858-64.
2004: Xie Rui-Hua; Bryant Garnett W; Sun Guangyu; Nicklaus Marc C; Heringer David; Frauenheim Th; Manaa M Riad; Smith Vedene H; Araki Yasuyuki; Ito Osamu
Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment.
The Journal of chemical physics 2004;120(11):5133-47.
2004: Marquez Victor E; Ben-Kasus Tsipi; Barchi Joseph J; Green Karen M; Nicklaus Marc C; Agbaria Riad
Experimental and structural evidence that herpes 1 kinase and cellular DNA polymerase(s) discriminate on the basis of sugar pucker.
Journal of the American Chemical Society 2004;126(2):543-9.
2003: Choi Yongseok; Sun Guangyu; George Clifford; Nicklaus Marc C; Kelley James A; Marquez Victor E
Synthesis and conformational analysis of a locked analogue of carbovir built on a bicyclo[3.1.0]hex-2-enyl template.
Nucleosides, nucleotides & nucleic acids 2003;22(12):2077-91.
2003: Liu Ding-Guo; Gao Yang; Voigt Johannes H; Lee Kyeong; Nicklaus Marc C; Wu Li; Zhang Zhong-Yin; Burke Terrence R
Acylsulfonamide-containing PTP1B inhibitors designed to mimic an enzyme-bound water of hydration.
Bioorganic & medicinal chemistry letters 2003;13(18):3005-7.
2003: Marchand Christophe; Johnson Allison A; Karki Rajeshri G; Pais Godwin C G; Zhang Xuechun; Cowansage Kiriana; Patel Tapan A; Nicklaus Marc C; Burke Terrence R; Pommier Yves
Metal-dependent inhibition of HIV-1 integrase by beta-diketo acids and resistance of the soluble double-mutant (F185K/C280S).
Molecular pharmacology 2003;64(3):600-9.
2003: Li Peng; Zhang Manchao; Peach Megan L; Zhang Xiaodong; Liu Hongpeng; Nicklaus Marc; Yang Dajun; Roller Peter P
Structural basis for a non-phosphorus-containing cyclic peptide binding to Grb2-SH2 domain with high affinity.
Biochemical and biophysical research communications 2003;307(4):1038-44.
2003: Li Peng; Zhang Manchao; Long Ya Qiu; Peach Megan L; Liu Hongpeng; Yang Dajun; Nicklaus Marc; Roller Peter P
Potent Grb2-SH2 domain antagonists not relying on phosphotyrosine mimics.
Bioorganic & medicinal chemistry letters 2003;13(13):2173-7.
2003: Sigano Dina M; Peach Megan L; Nacro Kassoum; Choi Yongseok; Lewin Nancy E; Nicklaus Marc C; Blumberg Peter M; Marquez Victor E
Differential binding modes of diacylglycerol (DAG) and DAG lactones to protein kinase C (PK-C).
Journal of medicinal chemistry 2003;46(9):1571-9.
2003: Zhang Xuechun; Pais Godwin C G; Svarovskaia Evguenia S; Marchand Christophe; Johnson Allison A; Karki Rajeshri G; Nicklaus Marc C; Pathak Vinay K; Pommier Yves; Burke Terrence R
Azido-containing aryl beta-diketo acid HIV-1 integrase inhibitors.
Bioorganic & medicinal chemistry letters 2003;13(6):1215-9.
2003: Li Peng; Peach Megan L; Zhang Manchao; Liu Hongpeng; Yang Dajun; Nicklaus Marc; Roller Peter P
Structure-based design of thioether-bridged cyclic phosphopeptides binding to Grb2-SH2 domain.
Bioorganic & medicinal chemistry letters 2003;13(5):895-9.
2003: Poroikov Vladimir V; Filimonov Dmitrii A; Ihlenfeldt Wolf-Dietrich; Gloriozova Tatyana A; Lagunin Alexey A; Borodina Yulia V; Stepanchikova Alla V; Nicklaus Marc C
PASS biological activity spectrum predictions in the enhanced open NCI database browser.
Journal of chemical information and computer sciences 2003;43(1):228-36.
2002: Neamati Nouri; Lin Zhaiwei; Karki Rajeshri G; Orr Ann; Cowansage Kiriana; Strumberg Dirk; Pais Godwin C G; Voigt Johannes H; Nicklaus Marc C; Winslow Heather E; Zhao He; Turpin Jim A; Yi Jizu; Skalka Anna Marie; Burke Terrence R; Pommier Yves
Metal-dependent inhibition of HIV-1 integrase.
Journal of medicinal chemistry 2002;45(26):5661-70.
2002: Strumberg Dirk; Nitiss John L; Dong Jiaowang; Walker Jerrylaine; Nicklaus Marc C; Kohn Kurt W; Heddle Jonathan G; Maxwell Anthony; Seeber Siegfried; Pommier Yves
Importance of the fourth alpha-helix within the CAP homology domain of type II topoisomerase for DNA cleavage site recognition and quinolone action.
Antimicrobial agents and chemotherapy 2002;46(9):2735-46.
2002: Pais Godwin C G; Zhang Xuechun; Marchand Christophe; Neamati Nouri; Cowansage Kiriana; Svarovskaia Evguenia S; Pathak Vinay K; Tang Yun; Nicklaus Marc; Pommier Yves; Burke Terrence R
Structure activity of 3-aryl-1,3-diketo-containing compounds as HIV-1 integrase inhibitors.
Journal of medicinal chemistry 2002;45(15):3184-94.
2002: Ihlenfeldt Wolf-Dietrich; Voigt Johannes H; Bienfait Bruno; Oellien Frank; Nicklaus Marc C
Enhanced CACTVS browser of the Open NCI Database.
Journal of chemical information and computer sciences 2002;42(1):46-57.
2001: Lee J; Han K C; Kang J H; Pearce L L; Lewin N E; Yan S; Benzaria S; Nicklaus M C; Blumberg P M; Marquez V E
Conformationally constrained analogues of diacylglycerol. 18. The incorporation of a hydroxamate moiety into diacylglycerol-lactones reduces lipophilicity and helps discriminate between sn-1 and sn-2 binding modes to protein kinase C (PK-C). Implications for isozyme specificity.
Journal of medicinal chemistry 2001;44(25):4309-12.
2001: Nacro K; Sigano D M; Yan S; Nicklaus M C; Pearce L L; Lewin N E; Garfield S H; Blumberg P M; Marquez V E
An optimized protein kinase C activating diacylglycerol combining high binding affinity (Ki) with reduced lipophilicity (log P).
Journal of medicinal chemistry 2001;44(12):1892-904.
2001: Voigt J H; Bienfait B; Wang S; Nicklaus M C
Comparison of the NCI open database with seven large chemical structural databases.
Journal of chemical information and computer sciences 2001;41(3):702-12.
2001: Marquez V E; Wang P; Nicklaus M C; Maier M; Manoharan M; Christman J K; Banavali N K; Mackerell A D
Inhibition of (cytosine C5)-methyltransferase by oligonucleotides containing flexible (cyclopentane) and conformationally constrained (bicyclo[3.1.0]hexane) abasic sites.
Nucleosides, nucleotides & nucleic acids 2001;20(4-7):451-9.
2000: Chen I J; Neamati N; Nicklaus M C; Orr A; Anderson L; Barchi J J; Kelley J A; Pommier Y; MacKerell A D
Identification of HIV-1 integrase inhibitors via three-dimensional database searching using ASV and HIV-1 integrases as targets.
Bioorganic & medicinal chemistry 2000;8(10):2385-98.
2000: Mu L; Sarafianos S G; Nicklaus M C; Russ P; Siddiqui M A; Ford H; Mitsuya H; Le R; Kodama E; Meier C; Knispel T; Anderson L; Barchi J J; Marquez V E
Interactions of conformationally biased north and south 2'-fluoro-2', 3'-dideoxynucleoside 5'-triphosphates with the active site of HIV-1 reverse transcriptase.
Biochemistry 2000;39(37):11205-15.
2000: Ford H; Dai F; Mu L; Siddiqui M A; Nicklaus M C; Anderson L; Marquez V E; Barchi J J
Adenosine deaminase prefers a distinct sugar ring conformation for binding and catalysis: kinetic and structural studies.
Biochemistry 2000;39(10):2581-92.
1999: Marquez V E; Russ P; Alonso R; Siddiqui M A; Shin K J; George C; Nicklaus M C; Dai F; Ford H
Conformationally restricted nucleosides. The reaction of adenosine deaminase with substrates built on a bicyclo[3.1.0]hexane template.
Nucleosides & nucleotides 1999;18(4-5):521-30.
1999: Strumberg D; Nitiss J L; Rose A; Nicklaus M C; Pommier Y
Mutation of a conserved serine residue in a quinolone-resistant type II topoisomerase alters the enzyme-DNA and drug interactions.
The Journal of biological chemistry 1999;274(11):7292-301.
1998: Nicklaus M C; Williams R W; Bienfait B; Billings E S; Hodoscek M
Computational chemistry on commodity-type computers.
Journal of chemical information and computer sciences 1998;38(5):893-905.
1998: Milne G W; Nicklaus M C; Wang S
Pharmacophores in drug design and discovery.
SAR and QSAR in environmental research 1998;9(1-2):23-38.
1997: Neamati N; Hong H; Mazumder A; Wang S; Sunder S; Nicklaus M C; Milne G W; Proksa B; Pommier Y
Depsides and depsidones as inhibitors of HIV-1 integrase: discovery of novel inhibitors through 3D database searching.
Journal of medicinal chemistry 1997;40(6):942-51.
1997: Hong H; Neamati N; Wang S; Nicklaus M C; Mazumder A; Zhao H; Burke T R; Pommier Y; Milne G W
Discovery of HIV-1 integrase inhibitors by pharmacophore searching.
Journal of medicinal chemistry 1997;40(6):930-6.
1997: Nicklaus M C; Neamati N; Hong H; Mazumder A; Sunder S; Chen J; Milne G W; Pommier Y
HIV-1 integrase pharmacophore: discovery of inhibitors through three-dimensional database searching.
Journal of medicinal chemistry 1997;40(6):920-9.
1996: Milne G W; Wang S; Nicklaus M C
Molecular modeling in the discovery of drug leads.
Journal of chemical information and computer sciences 1996;36(4):726-30.
1996: Mazumder A; Wang S; Neamati N; Nicklaus M; Sunder S; Chen J; Milne G W; Rice W G; Burke T R; Pommier Y
Antiretroviral agents as inhibitors of both human immunodeficiency virus type 1 integrase and protease.
Journal of medicinal chemistry 1996;39(13):2472-81.
1996: Wang S; Milne G W; Yan X; Posey I J; Nicklaus M C; Graham L; Rice W G
Discovery of novel, non-peptide HIV-1 protease inhibitors by pharmacophore searching.
Journal of medicinal chemistry 1996;39(10):2047-54.
1995: Mazumder A; Gazit A; Levitzki A; Nicklaus M; Yung J; Kohlhagen G; Pommier Y
Effects of tyrphostins, protein kinase inhibitors, on human immunodeficiency virus type 1 integrase.
Biochemistry 1995;34(46):15111-22.
1995: Nicklaus M C; Wang S; Driscoll J S; Milne G W
Conformational changes of small molecules binding to proteins.
Bioorganic & medicinal chemistry 1995;3(4):411-28.
1994: Milne G W; Nicklaus M C; Driscoll J S; Wang S; Zaharevitz D
National Cancer Institute Drug Information System 3D database.
Journal of chemical information and computer sciences 1994;34(5):1219-24.
1994: Rodriguez J B; Marquez V E; Nicklaus M C; Mitsuya H; Barchi J J
Conformationally locked nucleoside analogues. Synthesis of dideoxycarbocyclic nucleoside analogues structurally related to neplanocin C.
Journal of medicinal chemistry 1994;37(20):3389-99.
1994: Wang S; Milne G W; Nicklaus M C; Marquez V E; Lee J; Blumberg P M
Protein kinase C. Modeling of the binding site and prediction of binding constants.
Journal of medicinal chemistry 1994;37(9):1326-38.
1993: Nicklaus M C; Milne G W; Zaharevitz D
Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with X-ray crystallographic data.
Journal of chemical information and computer sciences 1993;33(4):639-46.
1993: Milne G W; Nicklaus M C
Use of computer graphics in drug design.
NIDA research monograph 1993;134():129-45.
1992: Nicklaus M C; Milne G W; Burke T R
QSAR of conformationally flexible molecules: comparative molecular field analysis of protein-tyrosine kinase inhibitors.
Journal of computer-aided molecular design 1992;6(5):487-504.

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Marc Nicklaus

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