Molecular Recognition at the Active Site of Factor Xa: Cation-π Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water

Oral, Direct Thrombin and Factor Xa Inhibitors: The Replacement for Warfarin, Leeches, and Pig Intestines?

(2011) Alexander Straub et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures

(2011) Laura M. Salonen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Contribution of Explicit Solvent Effects to the Binding Affinity of Small-Molecule Inhibitors in Blood Coagulation Factor Serine Proteases

(2011) Robert Abel et al.   ChemMedChem

Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions

(2010) Leo A. Hardegger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Discovery of a factor Xa inhibitor (3R,4R)-1-(2,2-difluoro-ethyl)-pyrrolidine-3,4-dicarboxylic acid 3-[(5-chloro-pyridin-2-yl)-amide] 4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-amide} as a clinical candidate

(2010) Lilli Anselm et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The Role of Water Molecules in Computational Drug Design

(2010) Stephanie de Beer et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Accounting for water molecules in drug design

(2010) Sergio E Wong et al.   Expert Opinion on Drug Discovery

Factor Xa Inhibitors: Next-Generation Antithrombotic Agents

(2010) Donald J. P. Pinto et al.   JOURNAL OF MEDICINAL CHEMISTRY

The discovery and development of rivaroxaban, an oral, direct factor Xa inhibitor

(2010) Elisabeth Perzborn et al.   NATURE REVIEWS DRUG DISCOVERY

Dispersion dominated halogen–π interactions: energies and locations of minima

(2010) Hannes G. Wallnoefer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Recognition at the Active Site of Catechol-O-Methyltransferase: Energetically Favorable Replacement of a Water Molecule Imported by a Bisubstrate Inhibitor

(2009) Manuel Ellermann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Evidence for CCl/CBr⋅⋅⋅π Interactions as an Important Contribution to Protein-Ligand Binding Affinity

(2009) Hans Matter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase

(2009) Tina Ritschel et al.   ChemMedChem

Design of novel aminopyrrolidine factor Xa inhibitors from a screening hit

(2009) Katrin Groebke Zbinden et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Free Energies and Entropies of Water Molecules at the Inhibitor−Protein Interface of DNA Gyrase

(2009) Hongtao Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Developments in factor Xa inhibitors for the treatment of thromboembolic disorders

(2009) Yu-Kai Lee et al.   MEDICINAL RESEARCH REVIEWS

Halogen Bonding in Supramolecular Chemistry

(2008) Pierangelo Metrangolo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cation-π Interactions at the Active Site of Factor Xa: Dramatic Enhancement upon Stepwise N-Alkylation of Ammonium Ions

(2008) Laura M. Salonen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ligand−Protein Docking with Water Molecules

(2008) Benjamin C. Roberts et al.   Journal of Chemical Information and Modeling

Exploiting Ordered Waters in Molecular Docking

(2008) Niu Huang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design, Structure−Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors⊥‡

(2008) Yan Shi et al.   JOURNAL OF MEDICINAL CHEMISTRY

Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

(2008) Robert Abel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Encapsulation of tetramethylphosphonium cations

(2008) Ngong Kodiah Beyeh et al.   SUPRAMOLECULAR CHEMISTRY

Water as an Active Constituent in Cell Biology

(2007) Philip Ball   CHEMICAL REVIEWS