38 articles for G Klebe
The following articles (labelled with PubMed ID or TBD) are for your review
PMID
Cmpds
Data
Article Title
Organization
33
First Structure-Activity Relationship of 17ß-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
Philipps University Marburg
1
New Insights into Human 17ß-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
Philipps University Marburg
7
Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
Istituto Italiano Di Tecnologia
7
Fragment Binding Can Be Either More Enthalpy-Driven or Entropy-Driven: Crystal Structures and Residual Hydration Patterns Suggest Why.
Philipps University Marburg
19
Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold.
Slovak Academy of Sciences
14
Development of new cyclic plasmin inhibitors with excellent potency and selectivity.
Philipps University Marburg
43
AFMoC enhances predictivity of 3D QSAR: a case study with DOXP-reductoisomerase.
Philipps University
12
Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect.
Philipps University Marburg
16
Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model.
Philipps-Universit£T Marburg
7
Nonaromatic sulfonamide group as an ideal anchor for potent human carbonic anhydrase inhibitors: role of hydrogen-bonding networks in ligand binding and drug design.
Universita Degli Studi Di Firenze
41
Enhancement of hydrophobic interactions and hydrogen bond strength by cooperativity: synthesis, modeling, and molecular dynamics simulations of a congeneric series of thrombin inhibitors.
The State University of New York
4
Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Philipps-Universit£T Marburg
21
Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
Crystalsfirst
7
Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors.
Johannes Gutenberg University
17
Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis.
Philipps-UniversitäT Marburg
2
How a Fragment Draws Attention to Selectivity Discriminating Features between the Related Proteases Trypsin and Thrombin.
Philipps-Universit£T Marburg
8
The Basicity Makes the Difference: Improved Canavanine-Derived Inhibitors of the Proprotein Convertase Furin.
Philipps University
27
Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.
Philipps University Marburg
4
Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
Philipps-University Marburg
7
Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
Philipps-Universit£T Marburg
13
Structure-guided design of C2-symmetric HIV-1 protease inhibitors based on a pyrrolidine scaffold.
Philipps-Universit£T Marburg
76
Development of new hydrogen-bond descriptors and their application to comparative molecular field analyses.
University of Marburg
67
DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein.
Philipps-Universit£T Marburg
88
Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa.
University of Marburg
17
Structure-based design and profiling of novel 17β-HSD14 inhibitors.
Philipps University Marburg
101
(Aza)pyridopyrazolopyrimidinones and indazolopyrimidinones and their use
Bayer Pharma Aktiengesellschaft
7
Small molecule antagonists of phosphatidylinositol-3,4,5-triphosphate (PIP3) and uses thereof
Tufts University
22
Synthesis and evaluation of aniline headgroups for alkynyl thienopyrimidine dual EGFR/ErbB-2 kinase inhibitors.
Gsk
49
Discovery of (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (SCH 503034), a selective, potent, orally bioavailable hepatitis C virus NS3 protease inhibitor
Schering-Plough Research Institute
18
Novel isoindoline compounds for potent and selective inhibition of prolyl dipeptidase DPP8.
National Health Research Institutes
8
Potent and selective Aurora inhibitors identified by the expansion of a novel scaffold for protein kinase inhibition.
Nerviano Medical Sciences
31
Synthesis and Src kinase inhibitory activity of a series of 4-phenylamino-3-quinolinecarbonitriles.
Wyeth-Ayerst Research