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Author Details

Christine Humblet
Lilly Research Laboratories
1977
68
31
Andrej Sali (CM4AI)
PMIDPaper TitleJournal TitlePublished Year
30891127Idea2Data: Toward a New Paradigm for Drug Discovery.ACS Med Chem Lett2019
27807976A Residue-Resolved Bayesian Approach to Quantitative Interpretation of Hydrogen-Deuterium Exchange from Mass Spectrometry: Application to Characterizing Protein-Ligand Interactions.J Phys Chem B2017
28406969Reconstruction of 3D structures of MET antibodies from electron microscopy 2D class averages.PLoS One2017
19787776Modeling G protein-coupled receptors for structure-based drug discovery using low-frequency normal modes for refinement of homology models: application to H3 antagonists.Proteins2010
21053053Biased retrieval of chemical series in receptor-based virtual screening.J Comput Aided Mol Des2010
20958920Chemical space sampling in virtual screening by different crystal structures.Chem Biol Drug Des2010
20544968Computational alanine scanning with linear scaling semiempirical quantum mechanical methods.Proteins2010
20578728Insights for predicting blood-brain barrier penetration of CNS targeted molecules using QSPR approaches.J Chem Inf Model2010
20629978A protein relational database and protein family knowledge bases to facilitate structure-based design analyses.Chem Biol Drug Des2010
20135687An enriched structural kinase database to enable kinome-wide structure-based analyses and drug discovery.Protein Sci2010
20361239Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism.J Comput Aided Mol Des2010
20401681Chemical space sampling by different scoring functions and crystal structures.J Comput Aided Mol Des2010
19948242A structural informatics approach to mine kinase knowledge bases.Drug Discov Today2010
19937264Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability.J Comput Aided Mol Des2010
19217386Outcome of a workshop on applications of protein models in biomedical research.Structure2009
19618919GARD: a Generally Applicable Replacement for RMSD.J Chem Inf Model2009
19820902Computation of 3D queries for ROCS based virtual screens.J Comput Aided Mol Des2009
19827778Escape from flatland: increasing saturation as an approach to improving clinical success.J Med Chem2009
19476350Comparison of several molecular docking programs: pose prediction and virtual screening accuracy.J Chem Inf Model2009
18612831CONFIRM: connecting fragments found in receptor molecules.J Comput Aided Mol Des2008
18465849Investigation of MM-PBSA rescoring of docking poses.J Chem Inf Model2008
17554852Lead optimization via high-throughput molecular docking.Curr Opin Drug Discov Devel2007
17006738RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: a test case.J Comput Aided Mol Des2006
12653507CLIP: similarity searching of 3D databases using clique detection.J Chem Inf Comput Sci2003
11738604Structure-based design of nonpeptide inhibitors of interleukin-1beta converting enzyme (ICE, caspase-1).Bioorg Med Chem2002
11591522Structure-based design of caspase-1 inhibitor containing a diphenyl ether sulfonamide.Bioorg Med Chem Lett2001
10669563Structural 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.J Med Chem2000
11061973X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity.J Mol Biol2000
10761120Bit-string methods for selective compound acquisitionJ Chem Inf Comput Sci2000
10521266Analysis of the binding of hydroxamic acid and carboxylic acid inhibitors to the stromelysin-1 (matrix metalloproteinase-3) catalytic domain by isothermal titration calorimetry.Biochemistry1999
10422833X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity.Protein Sci1999
10658583Nonpeptidic HIV protease inhibitors possessing excellent antiviral activities and therapeutic indices. PD 178390: a lead HIV protease inhibitor.Bioorg Med Chem1999
9685229G-Protein coupled receptors: models, mutagenesis, and drug design.J Med Chem1998
9599227Development of a binding model to protein tyrosine kinases for substituted pyrido[2,3-d]pyrimidine inhibitors.J Med Chem1998
9043656Design of peptidomimetic ligands for the pp60src SH2 domain.Bioorg Med Chem1997
93712444-hydroxy-5,6-dihydropyrones. 2. Potent non-peptide inhibitors of HIV protease.J Med Chem1997
8648645X-SITE: use of empirically derived atomic packing preferences to identify favourable interaction regions in the binding sites of proteins.J Mol Biol1996
9017363Three-dimensional molecular models of the hMC1R melanocortin receptor: complexes with melanotropin peptide agonists.Drug Des Discov1996
8768771Stigmata: an algorithm to determine structural commonalities in diverse datasets.J Chem Inf Comput Sci1996
8874045Hydrophobic D-amino acids in the design of peptide ligands for the pp60src SH2 domain.Drug Des Discov1996
8874040Designing inhibitors of the metalloproteinase superfamily: comparative analysis of representative structures.Drug Des Discov1996
8679940Binding of tacrine and 6-chlorotacrine by acetylcholinesterase.Biopolymers1996
8740360X-ray structure of a hydroxamate inhibitor complex of stromelysin catalytic domain and its comparison with members of the zinc metalloproteinase superfamily.Structure1996
7476898Two classes of structurally different antagonists display similar species preference for the human tachykinin neurokinin3 receptor.Mol Pharmacol1995
8594158Enhancing the diversity of a corporate database using chemical database clustering and analysis.J Comput Aided Mol Des1995
7619809Structural studies on the PH domains of Db1, Sos1, IRS-1, and beta ARK1 and their differential binding to G beta gamma subunits.Biochemistry1995
7636850Design 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.J Med Chem1995
7773771Snail and spider toxins share a similar tertiary structure and 'cystine motif'.Nat Struct Biol1994
8064795A novel nonpeptide HIV-1 protease inhibitor: elucidation of the binding mode and its application in the design of related analogs.J Med Chem1994
8410973Specificity in the binding of inhibitors to the active site of human/primate aspartic proteinases: analysis of P2-P1-P1'-P2' variation.J Med Chem1993
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Collaborators

Tom L Blundell
Heartand Lung Research Institute, University of Cambridge
Co-authored papers 6
Eric Feyfant
Schrodinger Inc.
Co-authored papers 4
Andrej Sali (CM4AI)
University of California San Francisco
Co-authored papers 3
Diane Joseph-McCarthy
Boston University
Co-authored papers 3
Jonathan B Cooper
University College London
Co-authored papers 3
Michael Levitt
Stanford University
Co-authored papers 1
Torsten Schwede
University of Basel
Co-authored papers 1
Daniel J Saltzberg
University of California san francisco
Co-authored papers 1
Narmada Thanki
Co-authored papers 1
Stephen K Burley
The State University of New Jersey
Co-authored papers 1
Jeffrey A Dodge
Lilly Research Laboratories
Co-authored papers 1
Andras Fiser
Albert Einstein College of Medicine
Co-authored papers 1
Gaetano T Montelione
Rensselaer Polytechnic Institute
Co-authored papers 1
Joel L Sussman
Weizmann Institute of Science
Co-authored papers 1
Ian A Wilson
The Scripps Research Institute, USA The Skaggs Institute for Chemical Biology
Co-authored papers 1
Stanley R Krystek
Bristol-Myers Squibb Pharmaceutical Research Institute
Co-authored papers 1
Qi Chen
Lilly Research Laboratories
Co-authored papers 1
David Jones
The Francis Crick Institute
Co-authored papers 1
Steven E Brenner
University of California berkeley
Co-authored papers 1
Barry Honig
Columbia University Irving Medical Center
Co-authored papers 1
Andrzej Joachimiak
Center for Structural Biology of Infectious Diseases, University of Chicago
Co-authored papers 1
Riccardo Pellarin
CNRS UMR 5086 and Universite Claude Bernard Lyon 1
Co-authored papers 1
Michael J Chalmers
Lilly Research Laboratories
Co-authored papers 1
Robert L Rosati
Pfizer Inc.
Co-authored papers 1
John Moult
Institute for Bioscience and Biotechnology Research
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Roland L Dunbrack
Fox Chase Cancer Center
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Howard Broughton
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