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Marc Nicklaus

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Iwona E Weidlich; Jodian Brown; Igor V Filippov; Neerja Kaushik-Basu; Ramalingam Krishnan; Marc C Nicklaus; Ian F Thorpe
Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods.
Alexey V Zakharov; Igor V Filippov; Heather J McCartney; Megan L Peach; Angelo Pugliese; Markus Sitzmann; Layton H Smith; Marc C Nicklaus
Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes.
Megan L Peach; Angelo Pugliese; Gregory Tawa; Anders Wallqvist; Alexey V Zakharov; Ruifeng Liu; Marc C Nicklaus
Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software.

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2013: Iwona E Weidlich; Jodian Brown; Igor V Filippov; Neerja Kaushik-Basu; Ramalingam Krishnan; Marc C Nicklaus; Ian F Thorpe
Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods.
Bioorganic & medicinal chemistry 2013;21(11):3127-37.
2012: Alexey V Zakharov; Igor V Filippov; Heather J McCartney; Megan L Peach; Angelo Pugliese; Markus Sitzmann; Layton H Smith; Marc C Nicklaus
Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes.
Future medicinal chemistry 2012;4(15):1933-44.
2012: Megan L Peach; Angelo Pugliese; Gregory Tawa; Anders Wallqvist; Alexey V Zakharov; Ruifeng Liu; Marc C Nicklaus
Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software.
Future medicinal chemistry 2012;4(15):1907-32.
2012: Markus Sitzmann; Iwona E Weidlich; Megan L Peach; Yulia V Borodina; Raul E Cachau; Igor V Filippov; Wolf-Dietrich Ihlenfeldt; Rajeshri G Karki; Chenzhong Liao; Marc C Nicklaus
PDB ligand conformational energies calculated quantum-mechanically.
Journal of chemical information and modeling 2012;52(3):739-56.
2011: Chenzhong Liao; Angelo Pugliese; Markus Sitzmann; Marc C Nicklaus
Software and resources for computational medicinal chemistry.
Future medicinal chemistry 2011;3(8):1057-85.
2010: Chenzhong Liao; Marc C Nicklaus
Tautomerism and magnesium chelation of HIV-1 integrase inhibitors: a theoretical study.
ChemMedChem 2010;5(7):1053-66.
2010: Chenzhong Liao; Marc C Nicklaus
Computer tools in the discovery of HIV-1 integrase inhibitors.
Future medicinal chemistry 2010;2(7):1123-40.
2010: Chenzhong Liao; Christophe Marchand; Terrence R Burke; Yves Pommier; Marc C Nicklaus
Authentic HIV-1 integrase inhibitors.
Future medicinal chemistry 2010;2(7):1107-22.
2010: Markus Sitzmann; Wolf-Dietrich Ihlenfeldt; Marc C Nicklaus
Tautomerism in large databases.
Journal of computer-aided molecular design 2010;24(6-7):521-51.
2010: Jung-Eun Park; Nak-Kyun Soung; Yoshikazu Johmura; Young H Kang; Chenzhong Liao; Kyung H Lee; Chi Hoon Park; Marc C Nicklaus; Kyung S Lee
Polo-box domain: a versatile mediator of polo-like kinase function.
Cellular and molecular life sciences : CMLS 2010;67(12):1957-70.
2010: Iwona E Weidlich; Thomas Dexheimer; Christophe Marchand; Smitha Antony; Yves Pommier; Marc C Nicklaus
Inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1) developed by virtual screening using ligand-based pharmacophores.
Bioorganic & medicinal chemistry 2010;18(1):182-9.
2009: Chenzhong Liao; Marc C Nicklaus
Comparison of nine programs predicting pK(a) values of pharmaceutical substances.
Journal of chemical information and modeling 2009;49(12):2801-12.
2009: Thomas S Dexheimer; Lalji Gediya; Andrew G Stephen; Iwona Weidlich; Smitha Antony; Christophe Marchand; Heidrun Interthal; Marc C Nicklaus; Robert J Fisher; Vincent Njar; Yves Pommier
4-Pregnen-21-ol-3,20-dione-21-(4-bromobenzenesulfonate) (NSC 88915) and related novel steroid derivatives as tyrosyl-DNA phosphodiesterase (Tdp1) inhibitors.
Journal of medicinal chemistry 2009;52(22):7122-31.
2009: Sang-Moon Yun; Tinoush Moulaei; Dan Lim; Jeong K Bang; Jung-Eun Park; Shilpa R Shenoy; Fa Liu; Young H Kang; Chenzhong Liao; Nak-Kyun Soung; Sunhee Lee; Do-Young Yoon; Yoongho Lim; Dong-Hee Lee; Akira Otaka; Ettore Appella; James B McMahon; Marc C Nicklaus; Terrence R Burke; Michael B Yaffe; Alexander Wlodawer; Kyung S Lee
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: Won Jun Choi; Sung-Eun Kim; Andrew G Stephen; Iwona Weidlich; Alessio Giubellino; Fa Liu; Karen M Worthy; Lakshman K Bindu; Matthew J Fivash; Marc C Nicklaus; Donald Bottaro; Robert J Fisher; Terrence R Burke
Identification of Shc Src homology 2 domain-binding peptoid-peptide hybrids.
Journal of medicinal chemistry 2009;52(6):1612-8.
2009: Igor V Filippov; Marc C Nicklaus
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: Megan L Peach; Nelly Tan; Sarah J Choyke; Alessio Giubellino; Gagani Athauda; Terrence R Burke; Marc C Nicklaus; Donald Bottaro
Directed discovery of agents targeting the Met tyrosine kinase domain by virtual screening.
Journal of medicinal chemistry 2009;52(4):943-51.
2009: Megan L Peach; Marc C Nicklaus
Combining docking with pharmacophore filtering for improved virtual screening.
Journal of cheminformatics 2009;1(1):6.
2008: Joseph J Barchi; Rajeshri G Karki; Marc C Nicklaus; Maqbool A Siddiqui; Clifford George; Igor Mikhailopulo; Victor E Marquez
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: Chenzhong Liao; Rajeshri G Karki; Christophe Marchand; Yves Pommier; Marc C Nicklaus
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: Maria J Comin; Riad Agbaria; Tsipi Ben-Kasus; Mahmoud Huleihel; Chenzhong Liao; Guangyu Sun; Marc C Nicklaus; Jeffrey Deschamps; Damon Parrish; Victor E Marquez
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: Sang-Uk Kang; Won Jun Choi; Shinya Oishi; Kyeong Lee; Rajeshri G Karki; Karen M Worthy; Lakshman K Bindu; Marc C Nicklaus; Robert J Fisher; Terrence R Burke
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: Xue Zhi Zhao; Elena A Semenova; Chenzhong Liao; Marc C Nicklaus; Yves Pommier; Terrence R Burke
Biotinylated biphenyl ketone-containing 2,4-dioxobutanoic acids designed as HIV-1 integrase photoaffinity ligands.
Bioorganic & medicinal chemistry 2006;14(23):7816-25.
2006: Sheng Jiang; Peng Li; Megan L Peach; Lakshman K Bindu; Karen W Worthy; Robert J Fisher; Terrence R Burke; Marc C Nicklaus; Peter P Roller
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: Won Jun Choi; Zhen-Dan Shi; Karen M Worthy; Lakshman K Bindu; Rajeshri G Karki; Marc C Nicklaus; Robert J Fisher; Terrence R Burke
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: James D Baleja; Jonathan J Cherry; Zhiguo Liu; Hua Gao; Marc C Nicklaus; Johannes H Voigt; Jason J Chen; Elliot J Androphy
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: Ann M Richard; Lois Swirsky Gold; Marc C Nicklaus
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: Denise Perry Simmons; Megan L Peach; Jonathan R Friedman; Michael Green; Marc C Nicklaus; LUIGI DE LUCA
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: Ji-Hye Kang; Megan L Peach; Yongmei Pu; Nancy E Lewin; Marc C Nicklaus; Peter M Blumberg; Victor E Marquez
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: Guangyu Sun; Marc C Nicklaus; Rui-Hua Xie
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: Zhen-Dan Shi; Rajeshri G Karki; Karen M Worthy; Lakshman K Bindu; Marc C Nicklaus; Robert J Fisher; Terrence R Burke
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: Shinya Oishi; Rajeshri G Karki; Zhen-Dan Shi; Karen M Worthy; Lakshman K Bindu; Oleg Chertov; Dominic Esposito; Peter Frank; William K Gillette; Melissa Maderia; James Hartley; Marc C Nicklaus; Joseph J Barchi; Robert J Fisher; Terrence R Burke
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: Kerry L Williams; Yijun Zhang; Nick Shkriabai; Rajeshri G Karki; Marc C Nicklaus; Nana Kotrikadze; Sonja Hess; Stuart F J Le Grice; Robert Craigie; Vinay K Pathak; Mamuka Kvaratskhelia
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: Zhen-Dan Shi; Rajeshri G Karki; Shinya Oishi; Karen M Worthy; Lakshman K Bindu; Pathirage G Dharmawardana; Marc C Nicklaus; Donald Bottaro; Robert J Fisher; Terrence R Burke
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: Shinya Oishi; Rajeshri G Karki; Sang-Uk Kang; Xiangzhu Wang; Karen M Worthy; Lakshman K Bindu; Marc C Nicklaus; Robert J Fisher; Terrence R Burke
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: Guangyu Sun; Johannes H Voigt; Victor E Marquez; Marc C Nicklaus
Prosit, an online service to calculate pseudorotational parameters of nucleosides and nucleotides.
Nucleosides, nucleotides & nucleic acids 2005;24(5-7):1029-32.
2005: Feng-Di T Lung; Chiung-Wen Chang; Meng-Chin Chong; Chien-Chung Liou; Peng Li; Megan L Peach; Marc C Nicklaus; Bih-Show Lou; Peter P Roller
Small nonphosphorylated Grb2-SH2 domain antagonists evaluated by surface plasmon resonance technology.
Biopolymers 2005;80(5):628-35.
2004: Rajeshri G Karki; Yun Tang; Terrence R Burke; Marc C Nicklaus
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: Hirokazu Tamamura; Dina M Sigano; Nancy E Lewin; Megan L Peach; Marc C Nicklaus; Peter M Blumberg; Victor E Marquez
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: Guangyu Sun; Johannes H Voigt; Igor V Filippov; Victor E Marquez; Marc C Nicklaus
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: Rui-Hua Xie; Garnett W Bryant; Guangyu Sun; Marc C Nicklaus; David Heringer; Thomas Frauenheim; M Riad Manaa; Vedene H Smith; Yasuyuki Araki; Osamu Ito
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: Victor E Marquez; Tsipi Ben-Kasus; Joseph J Barchi; Karen M Green; Marc C Nicklaus; Riad Agbaria
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: Yongseok Choi; Guangyu Sun; Clifford George; Marc C Nicklaus; James A Kelley; Victor E Marquez
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: Ding-Guo Liu; Yang Gao; Johannes H Voigt; Kyeong Lee; Marc C Nicklaus; Li Wu; Zhong-Yin Zhang; Terrence R Burke
Acylsulfonamide-containing PTP1B inhibitors designed to mimic an enzyme-bound water of hydration.
Bioorganic & medicinal chemistry letters 2003;13(18):3005-7.
2003: Christophe Marchand; Allison A Johnson; Rajeshri G Karki; Godwin C G Pais; Xuechun Zhang; Kiriana Cowansage; Tapan A Patel; Marc C Nicklaus; Terrence R Burke; Yves Pommier
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: Peng Li; Manchao Zhang; Megan L Peach; Xiaodong Zhang; Hongpeng Liu; Marc C Nicklaus; Dajun Yang; Peter P Roller
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: Peng Li; Manchao Zhang; Ya-Qiu Long; Megan L Peach; Hongpeng Liu; Dajun Yang; Marc C Nicklaus; Peter P Roller
Potent Grb2-SH2 domain antagonists not relying on phosphotyrosine mimics.
Bioorganic & medicinal chemistry letters 2003;13(13):2173-7.
2003: Dina M Sigano; Megan L Peach; Kassoum Nacro; Yongseok Choi; Nancy E Lewin; Marc C Nicklaus; Peter M Blumberg; Victor E Marquez
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: Xuechun Zhang; Godwin C G Pais; Evguenia S Svarovskaia; Christophe Marchand; Allison A Johnson; Rajeshri G Karki; Marc C Nicklaus; Vinay K Pathak; Yves Pommier; Terrence R Burke
Azido-containing aryl beta-diketo acid HIV-1 integrase inhibitors.
Bioorganic & medicinal chemistry letters 2003;13(6):1215-9.
2003: Peng Li; Megan L Peach; Manchao Zhang; Hongpeng Liu; Dajun Yang; Marc C Nicklaus; Peter P Roller
Structure-based design of thioether-bridged cyclic phosphopeptides binding to Grb2-SH2 domain.
Bioorganic & medicinal chemistry letters 2003;13(5):895-9.
2003: Vladimir Poroikov; Dmitrii A Filimonov; Wolf-Dietrich Ihlenfeldt; Tatyana A Gloriozova; Alexey A Lagunin; Yu Borodina; Alla V Stepanchikova; Marc C Nicklaus
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: Nouri Neamati; Zhaiwei Lin; Rajeshri G Karki; Ann H Orr; Kiriana Cowansage; Dirk Strumberg; Godwin C G Pais; Johannes H Voigt; Marc C Nicklaus; Heather E Winslow; He Zhao; Jim A Turpin; Jizu Yi; Anna Marie Skalka; Terrence R Burke; Yves Pommier
Metal-dependent inhibition of HIV-1 integrase.
Journal of medicinal chemistry 2002;45(26):5661-70.
2002: Dirk Strumberg; John L. Nitiss; Jiaowang Dong; Jerrylaine Walker; Marc C Nicklaus; Kurt W Kohn; Jonathan G Heddle; Anthony Maxwell; Siegfried Seeber; Yves Pommier
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: Godwin C G Pais; Xuechun Zhang; Christophe Marchand; Nouri Neamati; Kiriana Cowansage; Evguenia S Svarovskaia; Vinay K Pathak; Yun Tang; Marc C Nicklaus; Yves Pommier; Terrence R Burke
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: Wolf-Dietrich Ihlenfeldt; Johannes H Voigt; Bruno Bienfait; Frank Oellien; Marc C Nicklaus
Enhanced CACTVS browser of the Open NCI Database.
Journal of chemical information and computer sciences 2002;42(1):46-57.
2001: Jeewoo Lee; Kee-Chung Han; Ji-Hye Kang; L L Pearce; Nancy E Lewin; S Yan; Samira Benzaria; Marc C Nicklaus; Peter M Blumberg; Victor E Marquez
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: Kassoum Nacro; Dina M Sigano; S Yan; Marc C Nicklaus; L L Pearce; Nancy E Lewin; Susan H Garfield; Peter M Blumberg; Victor E Marquez
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: Johannes H Voigt; Bruno Bienfait; Shaomeng Wang; Marc C Nicklaus
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: Victor E Marquez; P Wang; Marc C Nicklaus; M Maier; M Manoharan; J K Christman; Nilesh K Banavali; Alexander D. Mackerell
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: I-Jen Chen; Nouri Neamati; Marc C Nicklaus; Ann H Orr; L Anderson; Joseph J Barchi; James A Kelley; Yves Pommier; Alexander D. Mackerell
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: L Mu; S G Sarafianos; Marc C Nicklaus; P Russ; Masood Siddiqui; Harry Ford; Hiroaki Mitsuya; R Le; EN Kodama; C Meier; T Knispel; L Anderson; Joseph J Barchi; Victor E Marquez
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: Harry Ford; F Dai; L Mu; Masood Siddiqui; Marc C Nicklaus; L Anderson; Victor E Marquez; Joseph J Barchi
Adenosine deaminase prefers a distinct sugar ring conformation for binding and catalysis: kinetic and structural studies.
Biochemistry 2000;39(10):2581-92.
1999: Victor E Marquez; P Russ; R Alonso; Masood Siddiqui; K J Shin; C George; Marc C Nicklaus; F Dai; Harry Ford
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: Dirk Strumberg; John L. Nitiss; A Rose; Marc C Nicklaus; Yves Pommier
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: Marc C Nicklaus; R W Williams; Bruno Bienfait; E S Billings; M Hodoscek
Computational chemistry on commodity-type computers.
Journal of chemical information and computer sciences 1998;38(5):893-905.
1998: GW Milne; Marc C Nicklaus; Shulin Wang
Pharmacophores in drug design and discovery.
SAR and QSAR in environmental research 1998;9(1-2):23-38.
1997: Nouri Neamati; H Hong; A Mazumder; Shulin Wang; S Sunder; Marc C Nicklaus; GW Milne; B Proksa; Yves Pommier
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: H Hong; Nouri Neamati; Shulin Wang; Marc C Nicklaus; A Mazumder; Hong Zhao; Terrence R Burke; Yves Pommier; GW Milne
Discovery of HIV-1 integrase inhibitors by pharmacophore searching.
Journal of medicinal chemistry 1997;40(6):930-6.
1997: Marc C Nicklaus; Nouri Neamati; H Hong; A Mazumder; S Sunder; J Chen; GW Milne; Yves Pommier
HIV-1 integrase pharmacophore: discovery of inhibitors through three-dimensional database searching.
Journal of medicinal chemistry 1997;40(6):920-9.
1996: GW Milne; Shaomeng Wang; Marc C Nicklaus
Molecular modeling in the discovery of drug leads.
Journal of chemical information and computer sciences 1996;36(4):726-30.
1996: A Mazumder; Shulin Wang; Nouri Neamati; Marc C Nicklaus; S Sunder; J Chen; GW Milne; William G Rice; Terrence R Burke; Yves Pommier
Antiretroviral agents as inhibitors of both human immunodeficiency virus type 1 integrase and protease.
Journal of medicinal chemistry 1996;39(13):2472-81.
1996: Shulin Wang; GW Milne; X Yan; I J Posey; Marc C Nicklaus; L Graham; William G Rice
Discovery of novel, non-peptide HIV-1 protease inhibitors by pharmacophore searching.
Journal of medicinal chemistry 1996;39(10):2047-54.
1995: A Mazumder; Arnona Gazit; A Levitzki; Marc C Nicklaus; J Yung; Glenda Kohlhagen; Yves Pommier
Effects of tyrphostins, protein kinase inhibitors, on human immunodeficiency virus type 1 integrase.
Biochemistry 1995;34(46):15111-22.
1995: Marc C Nicklaus; Shaomeng Wang; J S Driscoll; GW Milne
Conformational changes of small molecules binding to proteins.
Bioorganic & medicinal chemistry 1995;3(4):411-28.
1994: J B Rodriguez; Victor E Marquez; Marc C Nicklaus; Hiroaki Mitsuya; Joseph J Barchi
Conformationally locked nucleoside analogues. Synthesis of dideoxycarbocyclic nucleoside analogues structurally related to neplanocin C.
Journal of medicinal chemistry 1994;37(20):3389-99.
1994: GW Milne; Marc C Nicklaus; J S Driscoll; Shaomeng Wang; Daniel W Zaharevitz
National Cancer Institute Drug Information System 3D database.
Journal of chemical information and computer sciences 1994;34(5):1219-24.
1994: Shulin Wang; GW Milne; Marc C Nicklaus; Victor E Marquez; J Lee; Peter M Blumberg
Protein kinase C. Modeling of the binding site and prediction of binding constants.
Journal of medicinal chemistry 1994;37(9):1326-38.
1993: Marc C Nicklaus; GW Milne; Daniel W Zaharevitz
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: GW Milne; Marc C Nicklaus
Use of computer graphics in drug design.
NIDA research monograph 1993;134():129-45.
1992: Marc C Nicklaus; GW Milne; Terrence R Burke
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.