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1

The Importance of Being Exhaustive. Optimization of Bridging Structural Water Molecules and Water Networks in Models of Biological Systems

Glen E. Kellogg, Deliang L. Chen

Journal:

Chemistry & Biodiversity

Année:

2004

Langue:

english

Fichier:

PDF, 159 KB

english, 2004

2

KEY, LOCK, and LOCKSMITH: Complementary hydropathic map predictions of drug structure from a known receptor-receptor structure from known drugs

Glen Eugene Kellogg, Donald J. Abraham

Journal:

Journal of Molecular Graphics

Année:

1992

Langue:

english

Fichier:

PDF, 751 KB

english, 1992

3

Very empirical treatment of solvation and entropy: a force field derived from Log Po/w

Glen Eugene Kellogg, James C. Burnett, Donald J. Abraham

Journal:

Journal of Computer-Aided Molecular Design

Année:

2001

Langue:

english

Fichier:

PDF, 187 KB

english, 2001

4

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.

Sarkar, Aurijit, Kellogg, Glen E.

Journal:

Journal of Medicinal Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 564 KB

english, 2009

5

Molecular Modeling: Basic Principles and Applications. 2nd Edition By Hans-Dieter Höltje, Wolfgang Sippl, Didier Rognan, and Gerd Folkers. Wiley-VCH, Weinheim, Germany. 2003. xii + 228 pp. 17 × 24 cm. ISBN 3527305890 (Paperback). $50.00.

Kellogg, Glen E.

Journal:

Journal of Medicinal Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 15 KB

english, 2004

6

Tyrosine Nitration of IκBα: A Novel Mechanism for NF-κB Activation †,‡

Yakovlev, Vasily A., Barani, Igor J., Rabender, Christopher S., Black, Stephen M., Leach, J. Kevin, Graves, Paul R., Kellogg, Glen E., Mikkelsen, Ross B.

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 524 KB

english, 2007

7

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

James C. Burnett, Paolo Botti, Donald J. Abraham, Glen E. Kellogg

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2001

Langue:

english

Fichier:

PDF, 470 KB

english, 2001

8

Stilbene derivatives that are colchicine site microtubule inhibitors have antileukemic activity and minimal systemic toxicity

Thai M. Cao, David Durrant, Ashutosh Tripathi, Jihua Liu, Schickwann Tsai, Glen E. Kellogg, Daniele Simoni, Ray M. Lee

Journal:

American Journal of Hematology

Année:

2008

Langue:

english

Fichier:

PDF, 601 KB

english, 2008

9

Complexity in Modeling and Understanding Protonation States: Computational Titration of HIV-1-Protease–Inhibitor Complexes

Ashutosh Tripathi, Micaela Fornabaio, Francesca Spyrakis, Andrea Mozzarelli, Pietro Cozzini, Glen E. Kellogg

Journal:

Chemistry & Biodiversity

Année:

2007

Langue:

english

Fichier:

PDF, 325 KB

english, 2007

10

Hydropathic Analysis and Comparison of KcsA and Shaker Potassium Channels

Yong Peng, J. Neel Scarsdale, Glen E. Kellogg

Journal:

Chemistry & Biodiversity

Année:

2007

Langue:

english

Fichier:

PDF, 510 KB

english, 2007

11

Energy-based prediction of amino acid-nucleotide base recognition

Anna Marabotti, Francesca Spyrakis, Angelo Facchiano, Pietro Cozzini, Saverio Alberti, Glen E. Kellogg, Andrea Mozzarelli

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 738 KB

english, 2008

12

Docking and hydropathic scoring of polysubstituted pyrrole compounds with antitubulin activity

Ashutosh Tripathi, Micaela Fornabaio, Glen E. Kellogg, John T. Gupton, David A. Gewirtz, W. Andrew Yeudall, Nina E. Vega, Susan L. Mooberry

Journal:

Bioorganic & Medicinal Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 1.16 MB

english, 2008

13

Novel inhibitors of anthrax edema factor

Deliang Chen, Milind Misra, Laurie Sower, Johnny W. Peterson, Glen E. Kellogg, Catherine H. Schein

Journal:

Bioorganic & Medicinal Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 976 KB

english, 2008

14

Design, synthesis and biological evaluation of novel stilbene-based antitumor agents

Daniele Simoni, Francesco Paolo Invidiata, Marco Eleopra, Paolo Marchetti, Riccardo Rondanin, Riccardo Baruchello, Giuseppina Grisolia, Ashutosh Tripathi, Glen E. Kellogg, David Durrant, Ray M. Lee

Journal:

Bioorganic & Medicinal Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 1.68 MB

english, 2009

15

Synthesis, structure–affinity relationships, and modeling of AMDA analogs at 5-HT2A and H1 receptors: Structural factors contributing to selectivity

Jitesh R. Shah, Philip D. Mosier, Bryan L. Roth, Glen E. Kellogg, Richard B. Westkaemper

Journal:

Bioorganic & Medicinal Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2009

16

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

Qianbin Li, Adnan Al-Ayoubi, Tailiang Guo, Hui Zheng, Aurijit Sarkar, Tri Nguyen, Scott T. Eblen, Steven Grant, Glen E. Kellogg, Shijun Zhang

Journal:

Bioorganic & Medicinal Chemistry Letters

Année:

2009

Langue:

english

Fichier:

PDF, 755 KB

english, 2009

17

The consequences of scoring docked ligand conformations using free energy correlations

Francesca Spyrakis, Alessio Amadasi, Micaela Fornabaio, Donald J. Abraham, Andrea Mozzarelli, Glen E. Kellogg, Pietro Cozzini

Journal:

European Journal of Medicinal Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 850 KB

english, 2007

18

Getting it right: modeling of pH, solvent and “nearly” everything else in virtual screening of biological targets

Glen E Kellogg, Micaela Fornabaio, Francesca Spyrakis, Alessio Lodola, Pietro Cozzini, Andrea Mozzarelli, Donald J Abraham

Journal:

Journal of Molecular Graphics and Modelling

Année:

2004

Langue:

english

Fichier:

PDF, 295 KB

english, 2004

19

Tools for building a comprehensive modeling system for virtual screening under real biological conditions: The Computational Titration algorithm

Glen E. Kellogg, Micaela Fornabaio, Deliang L. Chen, Donald J. Abraham, Francesca Spyrakis, Pietro Cozzini, Andrea Mozzarelli

Journal:

Journal of Molecular Graphics and Modelling

Année:

2006

Langue:

english

Fichier:

PDF, 267 KB

english, 2006

20

Hydrophobicity: is LogPo/w more than the sum of its parts?

Glen Eugene Kellogg, Donald J. Abraham

Journal:

European Journal of Medicinal Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 394 KB

english, 2000

21

HINT predictive analysis of binding between retinol binding protein and hydrophobic ligands

Anna Marabotti, Lara Balestreri, Pietro Cozzini, Andrea Mozzarelli, Glen E. Kellogg, Donald J. Abraham

Journal:

Bioorganic & Medicinal Chemistry Letters

Année:

2000

Langue:

english

Fichier:

PDF, 249 KB

english, 2000

22

Which aminoglycoside ring is most important for binding? a hydropathic analysis of gentamicin, paromomycin, and analogues

Derek J Cashman, Jason P Rife, Glen E Kellogg

Journal:

Bioorganic & Medicinal Chemistry Letters

Année:

2001

Langue:

english

Fichier:

PDF, 288 KB

english, 2001

23

Energetics of the protein-DNA-water interaction

Francesca Spyrakis, Pietro Cozzini, Chiara Bertoli, Anna Marabotti, Glen E Kellogg, Andrea Mozzarelli

Journal:

BMC Structural Biology

Année:

2007

Langue:

english

Fichier:

PDF, 2.46 MB

english, 2007

24

Differences in hydropathic properties of ligand binding at four independent sites in wheat germ agglutinin-oligosaccharide crystal complexes

Christine Schubert Wright, Glen E. Kellogg

Journal:

Protein Science

Année:

1996

Langue:

english

Fichier:

PDF, 7.04 MB

english, 1996

25

A novel and efficient tool for locating and characterizing protein cavities and binding sites

Ashutosh Tripathi, Glen E. Kellogg

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2010

Langue:

english

Fichier:

PDF, 1.09 MB

english, 2010

26

Validation of Poisson-Boltzmann Electrostatic Potential Fields in 3D QSAR: A CoMFA Study on Multiple Datasets

Glen E. Kellogg, Sharangdhar Phatak, Anthony Nicholls, J. Andrew Grant

Journal:

Molecular Informatics

Année:

2003

Langue:

english

Fichier:

PDF, 154 KB

english, 2003

27

Water: How to evaluate its contribution in protein–ligand interactions

Pietro Cozzini, Micaela Fornabaio, Andrea Mozzarelli, Francesca Spyrakis, Glen E. Kellogg, Donald J. Abraham

Journal:

International Journal of Quantum Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 142 KB

english, 2006

28

A molecular model to explain paclitaxel and docetaxel sensitivity changes through adduct formation with primary amines in electrospray ionization mass spectrometry

Sunil S. Iyer, Songmei Gao, Zong-Ping Zhang, Glen E. Kellogg, H. Thomas Karnes

Journal:

Rapid Communications in Mass Spectrometry

Année:

2005

Langue:

english

Fichier:

PDF, 312 KB

english, 2005

29

The effect of physical organic properties on hydrophobic fields

Donald J. Abraham, Glen E. Kellogg

Journal:

Journal of Computer-Aided Molecular Design

Année:

1994

Langue:

english

Fichier:

PDF, 1.84 MB

english, 1994

30

Evaluating docked complexes with the HINT exponential function and empirical atomic hydrophobicities

Elaine C. Meng, Irwin D. Kuntz, Donald J. Abraham, Glen E. Kellogg

Journal:

Journal of Computer-Aided Molecular Design

Année:

1994

Langue:

english

Fichier:

PDF, 479 KB

english, 1994

31

E-state fields: Applications to 3D QSAR

Glen E. Kellogg, Lemont B. Kier, Patrick Gaillard, Lowell H. Hall

Journal:

Journal of Computer-Aided Molecular Design

Année:

1996

Langue:

english

Fichier:

PDF, 867 KB

english, 1996

32

HINT: A new method of empirical hydrophobic field calculation for CoMFA

Glen E. Kellogg, Simon F. Semus, Donald J. Abraham

Journal:

Journal of Computer-Aided Molecular Design

Année:

1991

Langue:

english

Fichier:

PDF, 525 KB

english, 1991

33

Development of water soluble derivatives ofcis-3, 4′, 5-trimethoxy-3′-aminostilbene for optimization and use in cancer therapy

David E. Durrant, Joanna Richards, Ashutosh Tripathi, Glen E. Kellogg, Paolo Marchetti, Marco Eleopra, Giuseppina Grisolia, Daniele Simoni, Ray M. Lee

Journal:

Investigational New Drugs

Année:

2009

Langue:

english

Fichier:

PDF, 572 KB

english, 2009

34

A computational tool to optimize ligand selectivity between two similar biomacromolecular targets

Deliang L. Chen, Glen E. Kellogg

Journal:

Journal of Computer-Aided Molecular Design

Année:

2005

Langue:

english

Fichier:

PDF, 464 KB

english, 2005

35

Web application for studying the free energy of binding and protonation states of protein–ligand complexes based on HINT

Alexander S. Bayden, Micaela Fornabaio, J. Neel Scarsdale, Glen E. Kellogg

Journal:

Journal of Computer-Aided Molecular Design

Année:

2009

Langue:

english

Fichier:

PDF, 388 KB

english, 2009

36

C5aR ligand peptide 3D QSAR study performed with an applied linear conformation

CY ANDERSON, GLEN EUGENE KELLOGG, RICHARD J. FREER

Journal:

Chemical Biology & Drug Design

Année:

1997

Langue:

english

Fichier:

PDF, 1.60 MB

english, 1997

37

Autophagic cell death, polyploidy and senescence induced in breast tumor cells by the substituted pyrrole JG-03-14, a novel microtubule poison

Christopher R. Arthur, John T. Gupton, Glen E. Kellogg, W. Andrew Yeudall, Myles C. Cabot, Irene F. Newsham, David A. Gewirtz

Journal:

Biochemical Pharmacology

Année:

2007

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2007

38

3,5-Disubstituted-thiazolidine-2,4-dione analogs as anticancer agents: Design, synthesis and biological characterization

Kai Liu, Wei Rao, Hardik Parikh, Qianbin Li, Tai L. Guo, Steven Grant, Glen E. Kellogg, Shijun Zhang

Journal:

European Journal of Medicinal Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.17 MB

english, 2012

39

Computational analysis of structure-based interactions and ligand properties can predict efflux effects on antibiotics

Aurijit Sarkar, Kelcey C. Anderson, Glen E. Kellogg

Journal:

European Journal of Medicinal Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.52 MB

english, 2012

40

Factors influencing protein tyrosine nitration—structure-based predictive models

Alexander S. Bayden, Vasily A. Yakovlev, Paul R. Graves, Ross B. Mikkelsen, Glen E. Kellogg

Journal:

Free Radical Biology and Medicine

Année:

2011

Langue:

english

Fichier:

PDF, 1.72 MB

english, 2011

41

All-Atom Models for the Non-Nucleoside Binding Site of HIV-1 Reverse Transcriptase Complexed with Inhibitors: A 3D QSAR Approach†

Gussio, Rick, Pattabiraman, Nagarajan, Zaharevitz, Daniel W., Kellogg, Glen E., Topol, Igor A., Rice, William G., Schaeffer, Catherine A., Erickson, John W., Burt, Stanley K.

Journal:

Journal of Medicinal Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 238 KB

english, 1996

42

Hydropathic analysis of the non-covalent interactions between molecular subunits of structurally characterized hemoglobins

Donald J. Abraham, Glen Eugene Kellogg, Jo M. Holt, Gary K. Ackers

Journal:

Journal of Molecular Biology

Année:

1997

Langue:

english

Fichier:

PDF, 900 KB

english, 1997

43

Use of 3D QSAR Methodology for Data Mining the National Cancer Institute Repository of Small Molecules: Application to HIV-1 Reverse Transcriptase Inhibition

Rick Gussio, Nagarajan Pattabiraman, Glen E. Kellogg, Daniel W. Zaharevitz

Journal:

Année:

1998

Langue:

english

Fichier:

PDF, 413 KB

english, 1998

44

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

Alessio Amadasi, Francesca Spyrakis, Pietro Cozzini, Donald J. Abraham, Glen E. Kellogg, Andrea Mozzarelli

Journal:

Journal of Molecular Biology

Année:

2006

Langue:

english

Fichier:

PDF, 670 KB

english, 2006

45

Robust Classification of “Relevant” Water Molecules in Putative Protein Binding Sites

Amadasi, Alessio, Surface, J. Andrew, Spyrakis, Francesca, Cozzini, Pietro, Mozzarelli, Andrea, Kellogg, Glen E.

Journal:

Journal of Medicinal Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 466 KB

english, 2008

46

Target Flexibility: An Emerging Consideration in Drug Discovery and Design †

Cozzini, Pietro, Kellogg, Glen E., Spyrakis, Francesca, Abraham, Donald J., Costantino, Gabriele, Emerson, Andrew, Fanelli, Francesca, Gohlke, Holger, Kuhn, Leslie A., Morris, Garrett M., Orozco, Mode

Journal:

Journal of Medicinal Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 2.39 MB

english, 2008

47

Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase

Francesca Spyrakis, Paolo Felici, Alexander S. Bayden, Enea Salsi, Riccardo Miggiano, Glen E. Kellogg, Pietro Cozzini, Paul F. Cook, Andrea Mozzarelli, Barbara Campanini

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Année:

2013

Langue:

english

Fichier:

PDF, 3.02 MB

english, 2013

48

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

Fornabaio, Micaela, Cozzini, Pietro, Mozzarelli, Andrea, Abraham, Donald J., Kellogg, Glen E.

Journal:

Journal of Medicinal Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 364 KB

english, 2003

49

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

Fornabaio, Micaela, Spyrakis, Francesca, Mozzarelli, Andrea, Cozzini, Pietro, Abraham, Donald J., Kellogg, Glen E.

Journal:

Journal of Medicinal Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 388 KB

english, 2004

50

Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 1. Models without Explicit Constrained Water

Cozzini, Pietro, Fornabaio, Micaela, Marabotti, Anna, Abraham, Donald J., Kellogg, Glen E., Mozzarelli, Andrea

Journal:

Journal of Medicinal Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 527 KB

english, 2002