Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA

Design, synthesis and structural exploration of novel fluorinated dabigatran derivatives as direct thrombin inhibitors

(2015) Mei-Lin Li et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case

(2014) Francisco Adasme-Carreño et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Study of the Affinity between the Protein Kinase PKA and Peptide Substrates Derived from Kemptide Using Molecular Dynamics Simulations and MM/GBSA

(2014) Karel Mena-Ulecia et al.   PLoS One

Venous Thromboembolism Prophylaxis in Hospitalized Patients: A Clinical Practice Guideline From the American College of Physicians

(2013) Amir Qaseem   ANNALS OF INTERNAL MEDICINE

Synthesis and Biological Evaluation of Direct Thrombin Inhibitors Bearing 4-(Piperidin-1-yl)pyridine at the P1 Position with Potent Anticoagulant Activity

(2013) Modesto de Candia et al.   JOURNAL OF MEDICINAL CHEMISTRY

Protective mechanisms of adenosine 5′-monophosphate in platelet activation and thrombus formation

(2013) Eduardo Fuentes et al.   THROMBOSIS AND HAEMOSTASIS

Translational Success Stories

(2012) Michiel Coppens et al.   CIRCULATION RESEARCH

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

Binding Studies and Quantitative Structure-Activity Relationship of 3-Amino-1H-Indazoles as Inhibitors of GSK3β

(2011) Julio Caballero et al.   Chemical Biology & Drug Design

Profiling the Structural Determinants for the Selectivity of Representative Factor-Xa and Thrombin Inhibitors Using Combined Ligand-Based and Structure-Based Approaches

(2011) Shome S. Bhunia et al.   Journal of Chemical Information and Modeling

Docking and quantitative structure–activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors

(2011) Julio Caballero et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Exploring QSARs for inhibitory effect of a set of heterocyclic thrombin inhibitors by multilinear regression refined by artificial neural network and molecular docking simulations

(2011) Guillermo Ramírez-Galicia et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations

(2011) Camila Muñoz et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Structure and Behavior of Human α-Thrombin upon Ligand Recognition: Thermodynamic and Molecular Dynamics Studies

(2011) Vivian de Almeira Silva et al.   PLoS One

Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling, and Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors

(2010) Laveena Muley et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery and Clinical Evaluation of 1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a Thrombin Inhibitor with an Oxyguanidine P1 Motif

(2010) Tianbao Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Blood Coagulation: Hemostasis and Thrombin Regulation

(2009) Kenichi A. Tanaka et al.   ANESTHESIA AND ANALGESIA

Compounds Binding to the S2−S3 Pockets of Thrombin

(2009) Mikael Nilsson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Docking and quantitative structure–activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase

(2009) Julio Caballero et al.   MOLECULAR DIVERSITY

The anticoagulants market

(2009) Irena Melnikova   NATURE REVIEWS DRUG DISCOVERY

Structural requirements of pyrido[2,3-d]pyrimidin-7-one as CDK4/D inhibitors: 2D autocorrelation, CoMFA and CoMSIA analyses

(2008) Julio Caballero et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif

(2008) Kevin D. Kreutter et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS