C. Humblet

发表

X-ray crystallographic analysis of inhibition of endothiapepsin by cyclohexyl renin inhibitors.

T. Blundell, J. Cooper, W. Quail, 1992, Biochemistry.

A novel nonpeptide HIV-1 protease inhibitor: elucidation of the binding mode and its application in the design of related analogs.

C. Humblet, E. Lunney, S. Hagen, 1994, Journal of medicinal chemistry.

Development of a binding model to protein tyrosine kinases for substituted pyrido[2,3-d]pyrimidine inhibitors.

C. Humblet, J. Rubin, H. D. Showalter, 1998, Journal of medicinal chemistry.

Computational alanine scanning with linear scaling semiempirical quantum mechanical methods

Lance M. Westerhoff, C. Humblet, D. Diller, 2010, Proteins.

A Protein Relational Database and Protein Family Knowledge Bases to Facilitate Structure‐Based Design Analyses

Ramaswamy Nilakantan, Christine Humblet, Eric Feyfant, 2010, Chemical biology & drug design.

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

Yu-Wei Chang, C. Humblet, R. Denny, 2010, Protein science : a publication of the Protein Society.

Escape from flatland: increasing saturation as an approach to improving clinical success.

C. Humblet, F. Lovering, J. Bikker, 2009, Journal of medicinal chemistry.

Modeling G protein‐coupled receptors for structure‐based drug discovery using low‐frequency normal modes for refinement of homology models: Application to H3 antagonists

C. Humblet, G. Tawa, B. Rai, 2010, Proteins.

G‐Protein Coupled Receptors: Models, Mutagenesis, and Drug Design

C. Humblet, S. Trumpp-Kallmeyer, J. Bikker, 1998 .

G-Protein coupled receptors: models, mutagenesis, and drug design.

C. Humblet, S. Trumpp-Kallmeyer, J. Bikker, 1998, Journal of medicinal chemistry.

Reconstruction of 3D structures of MET antibodies from electron microscopy 2D class averages

Ilan E. Chemmama, A. Sali, D. Schneidman-Duhovny, 2017, PloS one.

Structure-based design of nonpeptide inhibitors of interleukin-1beta converting enzyme (ICE, caspase-1).

C. Humblet, E. Lunney, H. Albrecht, 2002, Bioorganic & medicinal chemistry.

Structure-based design of caspase-1 inhibitor containing a diphenyl ether sulfonamide.

C. Humblet, E. Lunney, J. Rubin, 2001, Bioorganic & medicinal chemistry letters.

Molecular modeling of renin inhibitor P2 substituents.

B. L. Sibanda, T. Blundell, J. Cooper, 1991, Advances in Experimental Medicine and Biology.

Nonpeptidic HIV protease inhibitors possessing excellent antiviral activities and therapeutic indices. PD 178390: a lead HIV protease inhibitor.

G. Zeikus, C. Humblet, E. Lunney, 1999, Bioorganic & medicinal chemistry.

Topographically designed peptidomimetic inhibitors of human renin: Incorporation of novel, tethered P1 → P3 side chain functionalization

C. Humblet, E. Lunney, J. M. Hamby, 1994 .

Structural basis of the thrombin selectivity of a ligand that contains the constrained arginine mimic (2S)-2-amino-(3S)-3-(1-carbamimidoyl- piperidin-3-yl)-propanoic acid at P1.

D. R. Holland, C. Humblet, J. Rubin, 2000, Journal of medicinal chemistry.

Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism

Louis Leung, Raymond J. Unwalla, Christine Humblet, 2010, J. Comput. Aided Mol. Des..

Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches

Edward H. Kerns, Li Di, Rajiah A. Denny, 2010, J. Chem. Inf. Model..

Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability

Li Di, Yongbo Hu, Raymond J. Unwalla, 2010, J. Comput. Aided Mol. Des..

Theoretical conformational analysis of met‐enkephalin

C. Humblet, J. Coen, J. L. de Coen, 1977 .

Adenosine Agonists. Characterization of the N6-Subregion of the Adenosine A2 Receptor via Molecular Modeling Techniques

C. Humblet, A. Bridges, D. Ortwine, 1990 .

Structure-Based Design of a Novel Series of Nonpeptide Ligands that Bind to the Pp60Src Sh2 Domain

C. Humblet, E. Lunney, J. Rubin, 1997 .

Two classes of structurally different antagonists display similar species preference for the human tachykinin neurokinin3 receptor.

C. Humblet, L. H. Wu, J. Bikker, 1995, Molecular pharmacology.

Binding of tacrine and 6-chlorotacrine by acetylcholinesterase.

T. Straatsma, M. Gilson, J. Briggs, 1996, Biopolymers.

Design and synthesis of renin inhibitors: incorporation of transition-state isostere side chains that span from the S1 to the S3 binding pockets and examination of P3-modified renin inhibitors.

C. Humblet, E. Lunney, A. Doherty, 1995, Journal of medicinal chemistry.

Design, synthesis and solution structure of a renin inhibitor Structural constraints from NOE, and homonuclear and heteronuclear coupling constants combined with distance geometry calculations

C. Humblet, E. Lunney, G. Wagner, 1992, FEBS letters.

A Residue-Resolved Bayesian Approach to Quantitative Interpretation of Hydrogen-Deuterium Exchange from Mass Spectrometry: Application to Characterizing Protein-Ligand Interactions.

Andrej Sali, Christine Humblet, Alfonso Espada, 2017, The journal of physical chemistry. B.

Cardiotonic agents. 8. Selective inhibitors of adenosine 3',5'-cyclic phosphate phosphodiesterase III. Elaboration of a five-point model for positive inotropic activity.

C. Humblet, A. McPhail, W. Moos, 1987, Journal of medicinal chemistry.

4-(1,2,5,6-Tetrahydro-1-alkyl-3-pyridinyl)-2-thiazolamines: a novel class of compounds with central dopamine agonist properties.

T. Heffner, C. Humblet, H. Tecle, 1990, Journal of medicinal chemistry.

Structure‐Based Design: From Renin to HIV‐1 Protease

C. Humblet, E. Lunney, 2008 .

Renin inhibitors containing esters at the P2-position. Oral activity in a derivative of methyl aminomalonate.

C. Humblet, E. Lunney, J. C. Hodges, 1991, Journal of medicinal chemistry.

Generation of N-methyl-D-aspartate agonist and competitive antagonist pharmacophore models. Design and synthesis of phosphonoalkyl-substituted tetrahydroisoquinolines as novel antagonists.

C. Humblet, D. Ortwine, C. Bigge, 1992, Journal of medicinal chemistry.

MODELING RHODOPSIN, A MEMBER OF G‐PROTEIN COUPLED RECEPTORS, BY COMPUTER GRAPHICS. INTERPRETATION OF CHEMICAL SHIFTS OF FLUORINATED RHODOPSINS

C. Humblet, T. Mirzadegan, Robert S. H. Liu, 1992, Photochemistry and photobiology.

Molecular modeling software and methods for medicinal chemistry.

J M Blaney, C. Humblet, P. Gund, 1990, Journal of medicinal chemistry.

Bradykinin and angiotensin II analogs containing a conformationally constrained proline analog.

G R Marshall, G. Marshall, C. Humblet, 2009, International journal of peptide and protein research.

Structural studies on the PH domains of Db1, Sos1, IRS-1, and beta ARK1 and their differential binding to G beta gamma subunits.

N. Thanki, C. Humblet, H. Levine, 1995, Biochemistry.

A structural informatics approach to mine kinase knowledge bases.

Ramaswamy Nilakantan, Gary Walker, David Diller, 2010, Drug discovery today.

Outcome of a workshop on applications of protein models in biomedical research.

Roland L Dunbrack, Roland L. Dunbrack, Andrej Sali, 2009, Structure.

X-SITE: use of empirically derived atomic packing preferences to identify favourable interaction regions in the binding sites of proteins.

J M Thornton, R A Laskowski, J. Thornton, 1996, Journal of molecular biology.

Three-dimensional molecular models of the hMC1R melanocortin receptor: complexes with melanotropin peptide agonists.

C. Humblet, V. Hruby, S. Trumpp-Kallmeyer, 1996, Drug design and discovery.

Enhancing the diversity of a corporate database using chemical database clustering and analysis

James B. Dunbar, Christine Humblet, David W. Moreland, 1995, J. Comput. Aided Mol. Des..

X-ray structure of a hydroxamate inhibitor complex of stromelysin catalytic domain and its comparison with members of the zinc metalloproteinase superfamily.

T L Blundell, T. Blundell, C. Humblet, 1996, Structure.

RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: a test case

Robert A. Beckman, Christine Humblet, David W. Moreland, 2006, J. Comput. Aided Mol. Des..

Bit-String Methods for Selective Compound Acquisition

Peter Willett, James B. Dunbar, Christine Humblet, 2000, J. Chem. Inf. Comput. Sci..

Specificity in the binding of inhibitors to the active site of human/primate aspartic proteinases: analysis of P2-P1-P1'-P2' variation.

C. Humblet, E. Lunney, B. Dunn, 1993, Journal of medicinal chemistry.

Chapter 29. 3D Database Searching and Docking Strategles

James B. Dunbar, Christine Humblet, C. Humblet, 1993 .

Biased retrieval of chemical series in receptor-based virtual screening

Christine Humblet, Jason B. Cross, Natasja Brooijmans, 2010, J. Comput. Aided Mol. Des..

Idea2Data: Toward a New Paradigm for Drug Discovery.

C. Humblet, M. Hickey, F. Dorsey, 2019, ACS medicinal chemistry letters.

Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy

Yongbo Hu, Brajesh K. Rai, Christine Humblet, 2009, J. Chem. Inf. Model..

Design of peptidomimetic ligands for the pp60src SH2 domain.

C. Humblet, E. Lunney, A. Saltiel, 1997, Bioorganic & medicinal chemistry.

GARD: A Generally Applicable Replacement for RMSD

Christine Humblet, J. Christian Baber, David C. Thompson, 2009, J. Chem. Inf. Model..

X-RAY STRUCTURE OF GELATINASE A CATALYTIC DOMAIN COMPLEXED WITH A HYDROXAMATE INHIBITOR

Tom L. Blundell, Christine Humblet, Daniel F. Ortwine, 1999 .

Investigation of MM-PBSA Rescoring of Docking Poses

Christine Humblet, Diane Joseph-McCarthy, David C. Thompson, 2008, J. Chem. Inf. Model..

An investigation of Chromatium vinosum high-potential iron-sulfur protein by EPR and Mossbauer spectroscopy; evidence for a freezing-induced dimerization in NaCl solutions.

C. Humblet, J. Dunbar, W. Hagen, 1991, Biochimica et biophysica acta.

Chapter 30. Three-dimensional Models of G-Protein Coupled Receptors

C. Humblet, T. Mirzadegan, 1992 .

X‐ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: Implications for inhibitor selectivity

T. Blundell, M. Williams, C. Humblet, 1999, Protein science : a publication of the Protein Society.

CONFIRM: connecting fragments found in receptor molecules

Ramaswamy Nilakantan, R. Aldrin Denny, Christine Humblet, 2008, J. Comput. Aided Mol. Des..

Analysis of the binding of hydroxamic acid and carboxylic acid inhibitors to the stromelysin-1 (matrix metalloproteinase-3) catalytic domain by isothermal titration calorimetry.

C. Humblet, E. Lunney, A. Pavlovsky, 1999, Biochemistry.

Snail and spider toxins share a similar tertiary structure and ‘cystine motif’

T. Blundell, Juswinder Singh, C. Humblet, 1994, Nature Structural Biology.

Docking ligands in the receptor cavity: What have we learned?

Christine Humblet, E. A. Lunney, C. Humblet, 1993 .

Characterization of two structurally novel HIV-1 protease inhibitors identified by rational selection.

C. Humblet, E. Lunney, R. Buckheit, 1993, Antiviral research.

X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity.

J. Cooper, C. Humblet, E. Lunney, 2000, Journal of molecular biology.

Chemical space sampling by different scoring functions and crystal structures

Christine Humblet, Natasja Brooijmans, C. Humblet, 2010, J. Comput. Aided Mol. Des..

Three‐dimensional computer modeling as an aid to drug design

Garland R. Marshall, Christine Humblet, G. Marshall, 1981 .

Computation of 3D queries for ROCS based virtual screens

Christine Humblet, Gregory J. Tawa, J. Christian Baber, 2009, J. Comput. Aided Mol. Des..

1'-(3-Cyano-3,3-diphenylpropyl)(1,4'-bipiperidine)-4'-carboxamide dihydrate: piritramide

C. Humblet, F. Durant, G. Evrard, 1977 .

Chapter 28. Pharmacophore Identification and Receptor Mapping

Garland R. Marshall, Christine Humblet, G. Marshall, 1980 .

Highly selective kappa opioid analgesics. 4. Synthesis of some conformationally restricted naphthalene derivatives with high receptor affinity and selectivity.

C. Humblet, D. Neuhaus, D. Rees, 1991, Journal of medicinal chemistry.

Equilibrium distribution of conformations for Met5-enkephalin predicted by energy calculation and related to experiment

C. Humblet, J. Coen, 1981 .

Chemical Space Sampling in Virtual Screening by Different Crystal Structures

Christine Humblet, Natasja Brooijmans, C. Humblet, 2010, Chemical biology & drug design.

8-[(4-Methylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C. Humblet, F. Durant, G. Evrard, 1976 .

Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets

David Weininger, C. John Blankley, Christine Humblet, 1996, J. Chem. Inf. Comput. Sci..

Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy

David C. Thompson, C. Humblet, Yongbo Hu, 2009, J. Chem. Inf. Model..

Binding of tacrine and 6‐chlorotacrine by acetylcholinesterase

T. Straatsma, M. Gilson, J. Briggs, 1996 .

Outcome of a workshop on applications of protein models in biomedical research.

Roland L. Dunbrack, David T. Jones, M. Levitt, 2009, Structure.

Chemical space sampling by different scoring functions and crystal structures

C. Humblet, N. Brooijmans, 2010, J. Comput. Aided Mol. Des..

Investigation of MM-PBSA Rescoring of Docking Poses

David C. Thompson, C. Humblet, D. Joseph-McCarthy, 2008, J. Chem. Inf. Model..