| Year |
Citation |
Score |
| 2023 |
Kellogg GE, Cen Y, Dukat M, Ellis KC, Guo Y, Li J, May AE, Safo MK, Zhang S, Zhang Y, Desai UR. Merging Cultures and Disciplines to Create a Drug Discovery Ecosystem at Virginia Commonwealth University: Medicinal Chemistry, Structural Biology, Molecular and Behavioral Pharmacology and Computational Chemistry. Slas Discovery : Advancing Life Sciences R & D. PMID 36863508 DOI: 10.1016/j.slasd.2023.02.006 |
0.48 |
|
| 2022 |
Sule A, Golding SE, Ahmad SF, Watson J, Ahmed MH, Kellogg GE, Bernas T, Koebley S, Reed JC, Povirk LF, Valerie K. ATM phosphorylates PP2A subunit A resulting in nuclear export and spatiotemporal regulation of the DNA damage response. Cellular and Molecular Life Sciences : Cmls. 79: 603. PMID 36434396 DOI: 10.1007/s00018-022-04550-5 |
0.626 |
|
| 2019 |
Tripathi A, Martinez E, Obaidullah AJ, Lete MG, Lönnfors M, Khan D, Soni KG, Mousley CJ, Kellogg GE, Bankaitis VA. Functional Diversification of the Chemical Landscapes of Yeast Sec14-like Phosphatidylinositol Transfer Protein Lipid-Binding Cavities. The Journal of Biological Chemistry. PMID 31690622 DOI: 10.1074/Jbc.Ra119.011153 |
0.353 |
|
| 2019 |
Ahmed MH, Catalano C, Portillo SC, Safo MK, Neel Scarsdale J, Kellogg GE. 3D interaction homology: The hydropathic interaction environments of even alanine are diverse and provide novel structural insight. Journal of Structural Biology. PMID 31112746 DOI: 10.1016/J.Jsb.2019.05.007 |
0.677 |
|
| 2018 |
Obaidullah AJ, Ahmed MH, Kitten T, Kellogg GE. Inhibiting Pneumococcal Surface Antigen A (PsaA) with Small Molecules Discovered Through Virtual Screening: Steps Toward Validating A Potential Target for Streptococcus pneumoniae. Chemistry & Biodiversity. PMID 30221472 DOI: 10.1002/Cbdv.201800234 |
0.682 |
|
| 2018 |
Wang H, Kellogg GE, Xu P, Zhang Y. Exploring the binding mechanisms of diaminopimelic acid analogs to meso-diaminopimelate dehydrogenase by molecular modeling. Journal of Molecular Graphics & Modelling. 83: 100-111. PMID 29885593 DOI: 10.1016/J.Jmgm.2018.05.011 |
0.359 |
|
| 2017 |
Ma H, Stone VN, Wang H, Kellogg GE, Xu P, Zhang Y. Diaminopimelic acid (DAP) analogs bearing isoxazoline moiety as selective inhibitors against meso-diaminopimelate dehydrogenase (m-Ddh) from Porphyromonas gingivalis. Bioorganic & Medicinal Chemistry Letters. PMID 28668193 DOI: 10.1016/J.Bmcl.2017.06.056 |
0.333 |
|
| 2017 |
Spyrakis F, Ahmed MH, Bayden AS, Cozzini P, Mozzarelli A, Kellogg GE. The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery. Journal of Medicinal Chemistry. PMID 28475332 DOI: 10.1021/Acs.Jmedchem.7B00057 |
0.675 |
|
| 2016 |
Korwar S, Morris BL, Parikh HI, Coover RA, Doughty TW, Love IM, Hilbert BJ, Royer WE, Kellogg GE, Grossman SR, Ellis KC. Design, synthesis, and biological evaluation of substrate-competitive inhibitors of C-terminal Binding Protein (CtBP). Bioorganic & Medicinal Chemistry. PMID 27156192 DOI: 10.1016/J.Bmc.2016.04.037 |
0.698 |
|
| 2016 |
Ghatge MS, Ahmed MH, Omar AS, Pagare PP, Rosef S, Kellogg GE, Abdulmalik O, Safo MK. Crystal structure of carbonmonoxy sickle hemoglobin in R-state conformation. Journal of Structural Biology. 194: 446-50. PMID 27085422 DOI: 10.1016/J.Jsb.2016.04.003 |
0.66 |
|
| 2016 |
Ghatge MS, Ahmed MH, Omar ASM, Pagare PP, Rosef S, Kellogg GE, Abdulmalik O, Safo MK. Crystal structure of carbonmonoxy sickle hemoglobin in R-state conformation Journal of Structural Biology. 194: 446-450. DOI: 10.1016/j.jsb.2016.04.003 |
0.635 |
|
| 2015 |
Rohena CC, Telang N, Da C, Risinger A, Sikorski JA, Kellogg GE, Gupton JT, Mooberry SL. Biological Characterization of an Improved Pyrrole-Based Colchicine Site Agent Identified Through Structure-based Design. Molecular Pharmacology. PMID 26655304 DOI: 10.1124/Mol.115.101592 |
0.79 |
|
| 2015 |
Stone VN, Parikh HI, El-Rami F, Ge X, Chen W, Zhang Y, Kellogg GE, Xu P. Identification of Small-Molecule Inhibitors against Meso-2, 6-Diaminopimelate Dehydrogenase from Porphyromonas gingivalis. Plos One. 10: e0141126. PMID 26544875 DOI: 10.1371/Journal.Pone.0141126 |
0.684 |
|
| 2015 |
Ahmed MH, Koparde VN, Safo MK, Neel Scarsdale J, Kellogg GE. 3d interaction homology: The structurally known rotamers of tyrosine derive from a surprisingly limited set of information-rich hydropathic interaction environments described by maps. Proteins. 83: 1118-36. PMID 25900573 DOI: 10.1002/Prot.24813 |
0.689 |
|
| 2015 |
Remesh SG, Ghatge MS, Ahmed MH, Musayev FN, Gandhi A, Chowdhury N, di Salvo ML, Kellogg GE, Contestabile R, Schirch V, Safo MK. Molecular basis of E. coli L-threonine aldolase catalytic inactivation at low pH. Biochimica Et Biophysica Acta. 1854: 278-83. PMID 25560296 DOI: 10.1016/J.Bbapap.2014.12.023 |
0.672 |
|
| 2015 |
Alam Z, Al-Mahdi Z, Zhu Y, McKee Z, Parris DS, Parikh HI, Kellogg GE, Kuchta A, McVoy MA. Anti-cytomegalovirus activity of the anthraquinone atanyl blue PRL. Antiviral Research. 114: 86-95. PMID 25499125 DOI: 10.1016/J.Antiviral.2014.12.003 |
0.669 |
|
| 2015 |
Sule AD, Tokarz M, Ahmed M, Kellogg GE, Valerie KC. Abstract 3325: A protein phosphatase 2A-ATM complex regulates the DNA damage response and pro-survival signaling Cancer Research. 75: 3325-3325. DOI: 10.1158/1538-7445.Am2015-3325 |
0.66 |
|
| 2014 |
Spyrakis F, Cellini B, Bruno S, Benedetti P, Carosati E, Cruciani G, Micheli F, Felici A, Cozzini P, Kellogg GE, Voltattorni CB, Mozzarelli A. Targeting cystalysin, a virulence factor of treponema denticola-supported periodontitis. Chemmedchem. 9: 1501-11. PMID 24616267 DOI: 10.1002/Cmdc.201300527 |
0.359 |
|
| 2014 |
Ahmed MH, Kellogg GE, Selley DE, Safo MK, Zhang Y. Predicting the molecular interactions of CRIP1a-cannabinoid 1 receptor with integrated molecular modeling approaches. Bioorganic & Medicinal Chemistry Letters. 24: 1158-65. PMID 24461351 DOI: 10.1016/J.Bmcl.2013.12.119 |
0.658 |
|
| 2014 |
Parikh HI, Kellogg GE. Intuitive, but not simple: including explicit water molecules in protein-protein docking simulations improves model quality. Proteins. 82: 916-32. PMID 24214407 DOI: 10.1002/Prot.24466 |
0.691 |
|
| 2013 |
Peng J, Risinger AL, Da C, Fest GA, Kellogg GE, Mooberry SL. Structure-activity relationships of retro-dihydrochalcones isolated from Tacca sp. Journal of Natural Products. 76: 2189-94. PMID 24303844 DOI: 10.1021/Np4005085 |
0.778 |
|
| 2013 |
Ahmed MH, Habtemariam M, Safo MK, Scarsdale JN, Spyrakis F, Cozzini P, Mozzarelli A, Kellogg GE. Unintended consequences? Water molecules at biological and crystallographic protein-protein interfaces. Computational Biology and Chemistry. 47: 126-41. PMID 24076743 DOI: 10.1016/J.Compbiolchem.2013.08.009 |
0.69 |
|
| 2013 |
Da C, Mooberry SL, Gupton JT, Kellogg GE. How to deal with low-resolution target structures: using SAR, ensemble docking, hydropathic analysis, and 3D-QSAR to definitively map the αβ-tubulin colchicine site. Journal of Medicinal Chemistry. 56: 7382-95. PMID 23961916 DOI: 10.1021/Jm400954H |
0.781 |
|
| 2013 |
Da C, Telang N, Hall K, Kluball E, Barelli P, Finzel K, Jia X, Gupton JT, Mooberry SL, Kellogg GE. Developing novel C-4 analogues of pyrrole-based antitubulin agents: weak but critical hydrogen bonding in the colchicine site. Medchemcomm. 4: 417-421. PMID 23457660 DOI: 10.1039/C2Md20320K |
0.778 |
|
| 2013 |
Liu K, Guo TL, Hait NC, Allegood J, Parikh HI, Xu W, Kellogg GE, Grant S, Spiegel S, Zhang S. Biological characterization of 3-(2-amino-ethyl)-5-[3-(4-butoxyl-phenyl)-propylidene]-thiazolidine-2,4-dione (K145) as a selective sphingosine kinase-2 inhibitor and anticancer agent. Plos One. 8: e56471. PMID 23437140 DOI: 10.1371/Journal.Pone.0056471 |
0.662 |
|
| 2013 |
Derewenda U, Artamonov M, Szukalska G, Utepbergenov D, Olekhnovich N, Parikh HI, Kellogg GE, Somlyo AV, Derewenda ZS. Identification of quercitrin as an inhibitor of the p90 S6 ribosomal kinase (RSK): structure of its complex with the N-terminal domain of RSK2 at 1.8 Ã… resolution. Acta Crystallographica. Section D, Biological Crystallography. 69: 266-75. PMID 23385462 DOI: 10.1107/S0907444912045520 |
0.69 |
|
| 2013 |
Spyrakis F, Dellafiora L, Da C, Kellogg GE, Cozzini P. Correct protonation states and relevant waters = better computational simulations? Current Pharmaceutical Design. 19: 4291-309. PMID 23170888 DOI: 10.2174/1381612811319230011 |
0.774 |
|
| 2013 |
Spyrakis F, Felici P, Bayden AS, Salsi E, Miggiano R, Kellogg GE, Cozzini P, Cook PF, Mozzarelli A, Campanini B. Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase. Biochimica Et Biophysica Acta. 1834: 169-81. PMID 23000429 DOI: 10.1016/J.Bbapap.2012.09.009 |
0.36 |
|
| 2012 |
Mosier PD, Krishnasamy C, Kellogg GE, Desai UR. On the specificity of heparin/heparan sulfate binding to proteins. Anion-binding sites on antithrombin and thrombin are fundamentally different. Plos One. 7: e48632. PMID 23152789 DOI: 10.1371/Journal.Pone.0048632 |
0.587 |
|
| 2012 |
Da C, Telang N, Barelli P, Jia X, Gupton JT, Mooberry SL, Kellogg GE. Pyrrole-Based Antitubulin Agents: Two Distinct Binding Modalities are Predicted for C-2 Analogs in the Colchicine Site. Acs Medicinal Chemistry Letters. 3: 53-57. PMID 22611477 DOI: 10.1021/Ml200217U |
0.791 |
|
| 2012 |
Sarkar A, Anderson KC, Kellogg GE. Computational analysis of structure-based interactions and ligand properties can predict efflux effects on antibiotics. European Journal of Medicinal Chemistry. 52: 98-110. PMID 22483632 DOI: 10.1016/J.Ejmech.2012.03.008 |
0.745 |
|
| 2012 |
Liu K, Rao W, Parikh H, Li Q, Guo TL, Grant S, Kellogg GE, Zhang S. 3,5-Disubstituted-thiazolidine-2,4-dione analogs as anticancer agents: design, synthesis and biological characterization. European Journal of Medicinal Chemistry. 47: 125-37. PMID 22074985 DOI: 10.1016/J.Ejmech.2011.10.031 |
0.675 |
|
| 2012 |
Kuchta AL, Parikh H, Zhu Y, Kellogg GE, Parris DS, McVoy MA. Structural modelling and mutagenesis of human cytomegalovirus alkaline nuclease UL98. The Journal of General Virology. 93: 130-8. PMID 21900421 DOI: 10.1099/Vir.0.034876-0 |
0.695 |
|
| 2011 |
Ahmed MH, Spyrakis F, Cozzini P, Tripathi PK, Mozzarelli A, Scarsdale JN, Safo MA, Kellogg GE. Bound water at protein-protein interfaces: partners, roles and hydrophobic bubbles as a conserved motif. Plos One. 6: e24712. PMID 21961043 DOI: 10.1371/Journal.Pone.0024712 |
0.679 |
|
| 2011 |
Farzan SF, Palermo LM, Yokoyama CC, Orefice G, Fornabaio M, Sarkar A, Kellogg GE, Greengard O, Porotto M, Moscona A. Premature activation of the paramyxovirus fusion protein before target cell attachment with corruption of the viral fusion machinery Journal of Biological Chemistry. 286: 37945-37954. PMID 21799008 DOI: 10.1074/Jbc.M111.256248 |
0.735 |
|
| 2011 |
Tripathi A, Surface JA, Kellogg GE. Using active site mapping and receptor-based pharmacophore tools: prelude to docking and de novo/fragment-based ligand design. Methods in Molecular Biology (Clifton, N.J.). 716: 39-54. PMID 21318899 DOI: 10.1007/978-1-61779-012-6_3 |
0.366 |
|
| 2011 |
Spyrakis F, Cozzini P, Sarkar A, Kellogg GE. Applying induced fit in drug discovery: square pegs and round holes? Current Topics in Medicinal Chemistry. 11: 131-2. PMID 21244358 DOI: 10.2174/156802611794863553 |
0.717 |
|
| 2011 |
Bayden AS, Yakovlev VA, Graves PR, Mikkelsen RB, Kellogg GE. Factors influencing protein tyrosine nitration--structure-based predictive models. Free Radical Biology & Medicine. 50: 749-62. PMID 21172423 DOI: 10.1016/J.Freeradbiomed.2010.12.016 |
0.358 |
|
| 2010 |
Sarkar A, Kellogg GE. Hydrophobicity--shake flasks, protein folding and drug discovery. Current Topics in Medicinal Chemistry. 10: 67-83. PMID 19929828 DOI: 10.2174/156802610790232233 |
0.751 |
|
| 2010 |
Salsi E, Bayden AS, Spyrakis F, Amadasi A, Campanini B, Bettati S, Dodatko T, Cozzini P, Kellogg GE, Cook PF, Roderick SL, Mozzarelli A. Design of O-acetylserine sulfhydrylase inhibitors by mimicking nature. Journal of Medicinal Chemistry. 53: 345-56. PMID 19928859 DOI: 10.1021/Jm901325E |
0.381 |
|
| 2010 |
Tripathi A, Kellogg GE. A novel and efficient tool for locating and characterizing protein cavities and binding sites. Proteins. 78: 825-42. PMID 19847777 DOI: 10.1002/Prot.22608 |
0.363 |
|
| 2010 |
Spyrakis F, Cozzini P, Kellogg GE. Docking and Scoring in Drug Discovery Burger's Medicinal Chemistry and Drug Discovery. 601-684. DOI: 10.1002/0471266949.Bmc140 |
0.343 |
|
| 2009 |
Tripathi A, Durrant D, Lee RM, Baruchello R, Romagnoli R, Simoni D, Kellogg GE. Hydropathic analysis and biological evaluation of stilbene derivatives as colchicine site microtubule inhibitors with anti-leukemic activity. Journal of Enzyme Inhibition and Medicinal Chemistry. 24: 1237-44. PMID 19912057 DOI: 10.3109/14756360902787055 |
0.415 |
|
| 2009 |
Li Q, Al-Ayoubi A, Guo T, Zheng H, Sarkar A, Nguyen T, Eblen ST, Grant S, Kellogg GE, Zhang S. Structure-activity relationship (SAR) studies of 3-(2-amino-ethyl)-5-(4-ethoxy-benzylidene)-thiazolidine-2,4-dione: development of potential substrate-specific ERK1/2 inhibitors. Bioorganic & Medicinal Chemistry Letters. 19: 6042-6. PMID 19796943 DOI: 10.1016/J.Bmcl.2009.09.057 |
0.753 |
|
| 2009 |
Bayden AS, Fornabaio M, Scarsdale JN, Kellogg GE. Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT. Journal of Computer-Aided Molecular Design. 23: 621-32. PMID 19554265 DOI: 10.1007/S10822-009-9270-7 |
0.382 |
|
| 2009 |
Li G, Haney KM, Kellogg GE, Zhang Y. Comparative docking study of anibamine as the first natural product CCR5 antagonist in CCR5 homology models. Journal of Chemical Information and Modeling. 49: 120-32. PMID 19166361 DOI: 10.1021/Ci800356A |
0.338 |
|
| 2009 |
Simoni D, Invidiata FP, Eleopra M, Marchetti P, Rondanin R, Baruchello R, Grisolia G, Tripathi A, Kellogg GE, Durrant D, Lee RM. Design, synthesis and biological evaluation of novel stilbene-based antitumor agents. Bioorganic & Medicinal Chemistry. 17: 512-22. PMID 19117761 DOI: 10.1016/J.Bmc.2008.12.002 |
0.31 |
|
| 2009 |
Sarkar A, Kellogg GE. Book Review of Computational Drug Design. A Guide for Computational and Medicinal Chemists Computational Drug Design. A Guide for Computational and Medicinal Chemists . Edited by David C. Young John Wiley & Sons, Inc. , Hoboken, NJ . 2009 . xxxvi + 307 pp. 16 × 24 cm. ISBN 978-0-470-12685-1 . $100.00. Journal of Medicinal Chemistry. 52: 4977-4977. DOI: 10.1021/Jm900605K |
0.719 |
|
| 2008 |
Chen D, Misra M, Sower L, Peterson JW, Kellogg GE, Schein CH. Novel inhibitors of anthrax edema factor. Bioorganic & Medicinal Chemistry. 16: 7225-33. PMID 18620864 DOI: 10.1016/J.Bmc.2008.06.036 |
0.409 |
|
| 2008 |
Marabotti A, Spyrakis F, Facchiano A, Cozzini P, Alberti S, Kellogg GE, Mozzarelli A. Energy-based prediction of amino acid-nucleotide base recognition. Journal of Computational Chemistry. 29: 1955-69. PMID 18366021 DOI: 10.1002/Jcc.20954 |
0.312 |
|
| 2008 |
Amadasi A, Surface JA, Spyrakis F, Cozzini P, Mozzarelli A, Kellogg GE. Robust classification of "relevant" water molecules in putative protein binding sites. Journal of Medicinal Chemistry. 51: 1063-7. PMID 18232647 DOI: 10.1021/Jm701023H |
0.337 |
|
| 2008 |
Cao TM, Durrant D, Tripathi A, Liu J, Tsai S, Kellogg GE, Simoni D, Lee RM. Stilbene derivatives that are colchicine-site microtubule inhibitors have antileukemic activity and minimal systemic toxicity. American Journal of Hematology. 83: 390-7. PMID 18175355 DOI: 10.1002/Ajh.21104 |
0.326 |
|
| 2008 |
Tripathi A, Fornabaio M, Kellogg GE, Gupton JT, Gewirtz DA, Yeudall WA, Vega NE, Mooberry SL. Docking and hydropathic scoring of polysubstituted pyrrole compounds with antitubulin activity Bioorganic and Medicinal Chemistry. 16: 2235-2242. PMID 18083520 DOI: 10.1016/J.Bmc.2007.11.076 |
0.416 |
|
| 2007 |
Tripathi A, Fornabaio M, Spyrakis F, Mozzarelli A, Cozzini P, Kellogg GE. Complexity in modeling and understanding protonation states: computational titration of HIV-1-protease-inhibitor complexes. Chemistry & Biodiversity. 4: 2564-77. PMID 18027371 DOI: 10.1002/Cbdv.200790210 |
0.336 |
|
| 2007 |
Spyrakis F, Amadasi A, Fornabaio M, Abraham DJ, Mozzarelli A, Kellogg GE, Cozzini P. The consequences of scoring docked ligand conformations using free energy correlations. European Journal of Medicinal Chemistry. 42: 921-33. PMID 17346861 DOI: 10.1016/J.Ejmech.2006.12.037 |
0.323 |
|
| 2007 |
Porotto M, Fornabaio M, Kellogg GE, Moscona A. A second receptor binding site on human parainfluenza virus type 3 hemagglutinin-neuraminidase contributes to activation of the fusion mechanism Journal of Virology. 81: 3216-3228. PMID 17229690 DOI: 10.1128/Jvi.02617-06 |
0.327 |
|
| 2007 |
Spyrakis F, Cozzini P, Bertoli C, Marabotti A, Kellogg GE, Mozzarelli A. Energetics of the protein-DNA-water interaction. Bmc Structural Biology. 7: 4. PMID 17214883 DOI: 10.1186/1472-6807-7-4 |
0.347 |
|
| 2006 |
Amadasi A, Spyrakis F, Cozzini P, Abraham DJ, Kellogg GE, Mozzarelli A. Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules. Journal of Molecular Biology. 358: 289-309. PMID 16497327 DOI: 10.1016/J.Jmb.2006.01.053 |
0.358 |
|
| 2006 |
Porotto M, Fornabaio M, Greengard O, Murrell MT, Kellogg GE, Moscona A. Paramyxovirus receptor-binding molecules: Engagement of one site on the hemagglutinin-neuraminidase protein modulates activity at the second site Journal of Virology. 80: 1204-1213. PMID 16414997 DOI: 10.1128/Jvi.80.3.1204-1213.2006 |
0.339 |
|
| 2006 |
Kellogg GE, Fornabaio M, Chen DL, Abraham DJ, Spyrakis F, Cozzini P, Mozzarelli A. Tools for building a comprehensive modeling system for virtual screening under real biological conditions: The Computational Titration algorithm. Journal of Molecular Graphics & Modelling. 24: 434-9. PMID 16236534 DOI: 10.1016/J.Jmgm.2005.09.001 |
0.353 |
|
| 2006 |
Cozzini P, Fornabaio M, Mozzarelli A, Spyrakis F, Kellogg GE, Abraham DJ. Water: How to evaluate its contribution in protein-ligand interactions International Journal of Quantum Chemistry. 106: 647-651. DOI: 10.1002/Qua.20812 |
0.368 |
|
| 2005 |
Chen DL, Kellogg GE. A computational tool to optimize ligand selectivity between two similar biomacromolecular targets. Journal of Computer-Aided Molecular Design. 19: 69-82. PMID 16075302 DOI: 10.1007/S10822-005-1485-7 |
0.361 |
|
| 2005 |
McGrath CF, Pattabiraman N, Kellogg GE, Lemcke T, Kunick C, Sausville EA, Zaharevitz DW, Gussio R. Homology model of the CDK1/cyclin B complex. Journal of Biomolecular Structure & Dynamics. 22: 493-502. PMID 15702922 DOI: 10.1080/07391102.2005.10531227 |
0.33 |
|
| 2004 |
Cozzini P, Fornabaio M, Marabotti A, Abraham DJ, Kellogg GE, Mozzarelli A. Free energy of ligand binding to protein: evaluation of the contribution of water molecules by computational methods. Current Medicinal Chemistry. 11: 3093-118. PMID 15579003 DOI: 10.2174/0929867043363929 |
0.379 |
|
| 2004 |
Spyrakis F, Fornabaio M, Cozzini P, Mozzarelli A, Abraham DJ, Kellogg GE. Computational titration analysis of a multiprotic HIV-1 protease-ligand complex. Journal of the American Chemical Society. 126: 11764-5. PMID 15382890 DOI: 10.1021/Ja0465754 |
0.304 |
|
| 2004 |
Fornabaio M, Spyrakis F, Mozzarelli A, Cozzini P, Abraham DJ, Kellogg GE. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexes. Journal of Medicinal Chemistry. 47: 4507-16. PMID 15317462 DOI: 10.1021/Jm030596B |
0.326 |
|
| 2004 |
He X, Reeve AM, Desai UR, Kellogg GE, Reynolds KA. 1,2-dithiole-3-ones as potent inhibitors of the bacterial 3-ketoacyl acyl carrier protein synthase III (FabH). Antimicrobial Agents and Chemotherapy. 48: 3093-102. PMID 15273125 DOI: 10.1128/Aac.48.8.3093-3102.2004 |
0.568 |
|
| 2004 |
Kellogg GE, Fornabaio M, Spyrakis F, Lodola A, Cozzini P, Mozzarelli A, Abraham DJ. Getting it right: modeling of pH, solvent and "nearly" everything else in virtual screening of biological targets. Journal of Molecular Graphics & Modelling. 22: 479-86. PMID 15182807 DOI: 10.1016/J.Jmgm.2004.03.008 |
0.358 |
|
| 2004 |
Cashman DJ, Kellogg GE. A computational model for anthracycline binding to DNA: tuning groove-binding intercalators for specific sequences. Journal of Medicinal Chemistry. 47: 1360-74. PMID 14998326 DOI: 10.1021/Jm030529H |
0.769 |
|
| 2003 |
Fornabaio M, Cozzini P, Mozzarelli A, Abraham DJ, Kellogg GE. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes. Journal of Medicinal Chemistry. 46: 4487-500. PMID 14521411 DOI: 10.1021/Jm0302593 |
0.381 |
|
| 2003 |
Cashman DJ, Scarsdale JN, Kellogg GE. Hydropathic analysis of the free energy differences in anthracycline antibiotic binding to DNA. Nucleic Acids Research. 31: 4410-6. PMID 12888500 DOI: 10.1093/Nar/Gkg645 |
0.757 |
|
| 2003 |
Rege B, Carter KM, Sarkar MA, Kellogg GE, Soine WH. Irreversible inhibition of CYP2D6 by (-)-chloroephedrine, a possible impurity in methamphetamine. Drug Metabolism and Disposition: the Biological Fate of Chemicals. 30: 1337-43. PMID 12433800 DOI: 10.1124/Dmd.30.12.1337 |
0.339 |
|
| 2002 |
Cozzini P, Fornabaio M, Marabotti A, Abraham DJ, Kellogg GE, Mozzarelli A. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water. Journal of Medicinal Chemistry. 45: 2469-83. PMID 12036355 DOI: 10.1021/Jm0200299 |
0.389 |
|
| 2001 |
Kellogg GE, Burnett JC, Abraham DJ. Very empirical treatment of solvation and entropy: a force field derived from log Po/w. Journal of Computer-Aided Molecular Design. 15: 381-93. PMID 11349819 DOI: 10.1023/A:1011136228678 |
0.354 |
|
| 2001 |
Cashman DJ, Rife JP, Kellogg GE. Which aminoglycoside ring is most important for binding? A hydropathic analysis of gentamicin, paromomycin, and analogues. Bioorganic & Medicinal Chemistry Letters. 11: 119-22. PMID 11206440 DOI: 10.1016/S0960-894X(00)00615-6 |
0.774 |
|
| 2001 |
Burnett JC, Botti P, Abraham DJ, Kellogg GE. Computationally accessible method for estimating free energy changes resulting from site-specific mutations of biomolecules: systematic model building and structural/hydropathic analysis of deoxy and oxy hemoglobins. Proteins. 42: 355-77. PMID 11151007 DOI: 10.1002/1097-0134(20010215)42:3<355::Aid-Prot60>3.0.Co;2-F |
0.343 |
|
| 2000 |
Marabotti A, Balestreri L, Cozzini P, Mozzarelli A, Kellogg GE, Abraham DJ. HINT predictive analysis of binding between retinol binding protein and hydrophobic ligands Bioorganic and Medicinal Chemistry Letters. 10: 2129-2132. PMID 10999486 DOI: 10.1016/S0960-894X(00)00414-5 |
0.342 |
|
| 1998 |
Kellogg GE, Scarsdale JN, Fornari FA. Identification and hydropathic characterization of structural features affecting sequence specificity for doxorubicin intercalation into DNA double-stranded polynucleotides. Nucleic Acids Research. 26: 4721-32. PMID 9753742 DOI: 10.1093/Nar/26.20.4721 |
0.356 |
|
| 1998 |
Gussio R, Pattabiraman N, Kellogg GE, Zaharevitz DW. Use of 3D QSAR methodology for data mining the National Cancer Institute Repository of Small Molecules: application to HIV-1 reverse transcriptase inhibition. Methods (San Diego, Calif.). 14: 255-63. PMID 9571082 DOI: 10.1006/Meth.1998.0582 |
0.345 |
|
| 1997 |
Abraham DJ, Kellogg GE, Holt JM, Ackers GK. Hydropathic analysis of the non-covalent interactions between molecular subunits of structurally characterized hemoglobins. Journal of Molecular Biology. 272: 613-32. PMID 9325116 DOI: 10.1006/Jmbi.1997.1249 |
0.306 |
|
| 1997 |
Anderson CY, Kellogg GE, Freer RJ. C5aR ligand peptide 3D QSAR study performed with an applied linear conformation. The Journal of Peptide Research : Official Journal of the American Peptide Society. 49: 476-83. PMID 9266474 DOI: 10.1111/J.1399-3011.1997.Tb01154.X |
0.307 |
|
| 1996 |
Wright CS, Kellogg GE. Differences in hydropathic properties of ligand binding at four independent sites in wheat germ agglutinin-oligosaccharide crystal complexes Protein Science. 5: 1466-1476. PMID 8844838 DOI: 10.1002/Pro.5560050803 |
0.378 |
|
| 1996 |
Gussio R, Pattabiraman N, Zaharevitz DW, Kellogg GE, Topol IA, Rice WG, Schaeffer CA, Erickson JW, Burt SK. All-atom models for the non-nucleoside binding site of HIV-1 reverse transcriptase complexed with inhibitors: a 3D QSAR approach. Journal of Medicinal Chemistry. 39: 1645-50. PMID 8648604 DOI: 10.1021/Jm9508088 |
0.384 |
|
| 1994 |
Wang P, Bauer GB, Kellogg GE, Abraham DJ, Povirk LF. Effect of distamycin on chlorambucil-induced mutagenesis in pZ189: Evidence of a role for minor groove alkylation at adenine N-3 Mutagenesis. 9: 133-139. PMID 8201946 DOI: 10.1093/Mutage/9.2.133 |
0.317 |
|
| 1994 |
Abraham DJ, Kellogg GE. The effect of physical organic properties on hydrophobic fields. Journal of Computer-Aided Molecular Design. 8: 41-9. PMID 8035211 DOI: 10.1007/Bf00124348 |
0.362 |
|
| 1994 |
Meng EC, Kuntz ID, Abraham DJ, Kellogg GE. Evaluating docked complexes with the HINT exponential function and empirical atomic hydrophobicities. Journal of Computer-Aided Molecular Design. 8: 299-306. PMID 7964929 DOI: 10.1007/Bf00126747 |
0.339 |
|
| 1993 |
Kellogg GE, Abraham DJ. KEY, LOCK, and LOCKSMITH: complementary hydropathic map predictions of drug structure from a known receptor-receptor structure from known drugs. Journal of Molecular Graphics. 10: 212-7, 226. PMID 1476993 DOI: 10.1016/0263-7855(92)80070-T |
0.357 |
|
| 1991 |
Wireko FC, Kellogg GE, Abraham DJ. Allosteric modifiers of hemoglobin. 2. Crystallographically determined binding sites and hydrophobic binding/interaction analysis of novel hemoglobin oxygen effectors. Journal of Medicinal Chemistry. 34: 758-67. PMID 1995898 DOI: 10.1021/Jm00106A042 |
0.386 |
|
| 1989 |
Almeida M, Gaudiello JG, Kellogg GE, Tetrick SM, Marcy HO, McCarthy WJ, Butler JC, Kannewurf CR, Marks TJ. Molecular metals with widely tunable band filling. Response of the collective properties of a phthalocyanine molecular metal to drastic excursions in partial oxidation state and charge-compensating counterions Journal of the American Chemical Society. 111: 5271-5284. DOI: 10.1021/Ja00196A038 |
0.366 |
|
| 1989 |
Gaudiello JG, Kellogg GE, Tetrick SM, Marks TJ. Molecular metals with widely tunable band filling structure/stoichiometry/counterion relationships in the electrochemistry of a cofacially joined polymeric phthalocyanine metal Journal of the American Chemical Society. 111: 5259-5271. DOI: 10.1021/Ja00196A037 |
0.366 |
|
| 1989 |
Lichtenberger DL, Darsey GP, Kellogg GE, Sanner RD, Young VG, Clark JR. Relative strengths of early transition metal M-H and M-C bonds in substituted niobocenes and tantalocenes. Thermodynamic trends, and electronic factors of olefin insertion into a metal-hydride bond Journal of the American Chemical Society. 111: 5019-5028. DOI: 10.1021/Ja00196A001 |
0.526 |
|
| 1989 |
Kellogg GE, Gaudiello JG, Schlueter JA, Tetrick SM, Marks TJ, Marcy HO, McCarthy WJ, Kannewurf CR. Electrochemistry of cofacial phthalocyanine polymers: What can we learn about how molecular metal collective properties respond to wide variations in band filling? Synthetic Metals. 29: 15-24. DOI: 10.1016/0379-6779(89)90873-4 |
0.523 |
|
| 1989 |
LICHTENBERGER DL, DARSEY GP, KELLOGG GE, SANNER RD, YOUNG VGJ, CLARK JR. ChemInform Abstract: Relative Strengths of Early Transition Metal M-H and M-C Bonds in Substituted Niobocenes and Tantalocenes. Thermodynamic Trends and Electronic Factors of Olefin Insertion into a Metal-Hydride Bond Cheminform. 20. DOI: 10.1002/chin.198941041 |
0.459 |
|
| 1987 |
Rye RR, Kelber JA, Kellogg GE, Nebesny KW, Lichtenberger DL. Localization effects in the Auger spectra of ring nitrogen systems: Pyridine, poly(2‐vinyl)pyridine, borazine, and boron nitride Journal of Chemical Physics. 86: 4375-4383. DOI: 10.1063/1.451900 |
0.523 |
|
| 1987 |
Lichtenberger DL, Kellogg GE. Experimental quantum chemistry: photoelectron spectroscopy of organotransition-metal complexes Accounts of Chemical Research. 20: 379-387. DOI: 10.1021/Ar00142A004 |
0.495 |
|
| 1986 |
Lichtenberger DL, Kellogg GE, Kristofzski JG, Page D, Turner S, Klinger G, Lorenzen J. Inexpensive and high‐precision digital power supply and counting interface for UPS, XPS, and Auger spectrometers Review of Scientific Instruments. 57: 2366-2366. DOI: 10.1063/1.1139199 |
0.476 |
|
| 1986 |
Lichtenberger DL, Kellogg GE. Additions and Corrections. Electronic Structure Factors of Carbon-Hydrogen Bond Activation. The Photoelectron Spectroscopy of (Cyclohexenyl) manganese Tricarbonyl Journal of the American Chemical Society. 108: 7134-7134. DOI: 10.1021/Ja00282A602 |
0.525 |
|
| 1986 |
Lichtenberger DL, Kellogg GE. Electronic structure factors of carbon-hydrogen bond activation. The photoelectron spectroscopy of (cyclohexenyl)manganese tricarbonyl Journal of the American Chemical Society. 108: 2560-2567. DOI: 10.1021/Ja00270A012 |
0.544 |
|
| 1985 |
Lichtenberger DL, Kellogg GE, Landis GH. Principles of electronic structure in transition metal complexes. Additive ligand electronic effects and core–valence ionization correlations for Mo(CO)6−n(PMe3)n where n=0, 1, 2, 3 The Journal of Chemical Physics. 83: 2759-2768. DOI: 10.1063/1.449226 |
0.531 |
|
| 1984 |
Lichtenberger DL, Calabro DC, Kellogg GE. Electronic structure and bonding characteristics of cyclopentadienyl d8 metal-ligand complexes. Core and valence ionization study of CpM(CO)2 where M = Co and Rh and Cp = .eta.5-C5H5 and .eta.5-C5Me5 Organometallics. 3: 1623-1630. DOI: 10.1021/Om00089A004 |
0.53 |
|
| 1984 |
Bursten BE, Darensbourg DJ, Kellogg GE, Lichtenberger DL. Ligand additivity in the valence photoelectron spectroscopy of phosphine-substituted molybdenum carbonyls Inorganic Chemistry. 23: 4361-4365. DOI: 10.1021/Ic00193A050 |
0.552 |
|
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