(Q33877415)

29 July 2017

Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases (English)

1 reference

29 July 2017

Robert Abel

1

1 reference

29 July 2017

Noeris K Salam

2

1 reference

29 July 2017

John Shelley

3

1 reference

29 July 2017

Ramy Farid

4

1 reference

29 July 2017

Richard A Friesner

5

1 reference

29 July 2017

Woody Sherman

6

1 reference

29 July 2017

19 April 2011

1 reference

29 July 2017

1 reference

29 July 2017

6

1 reference

29 July 2017

6

1 reference

29 July 2017

1049-1066

1 reference

Thrombin signalling and protease-activated receptors

29 July 2017

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Protease inhibitors: current status and future prospects

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Design and synthesis of potent and highly selective thrombin inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Progress in the development of synthetic thrombin inhibitors as new orally active anticoagulants

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Design and synthesis of a series of potent and orally bioavailable noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Neutral inhibitors of the serine protease factor Xa.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Selective and orally bioavailable phenylglycine tissue factor/factor VIIa inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Ximelagatran: direct thrombin inhibitor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

More than a simple lipophilic contact: a detailed thermodynamic analysis of nonbasic residues in the s1 pocket of thrombin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Molecular structures of human factor Xa complexed with ketopiperazine inhibitors: preference for a neutral group in the S1 pocket

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Factor Xa inhibitors based on a 2-carboxyindole scaffold: SAR of neutral P1 substituents.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Evidence for C-Cl/C-Br...pi interactions as an important contribution to protein-ligand binding affinity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Structural requirements for factor Xa inhibition by 3-oxybenzamides with neutral P1 substituents: combining X-ray crystallography, 3D-QSAR, and tailored scoring functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Cl-pi interactions in protein-ligand complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

The occurrence of C--H...O hydrogen bonds in alpha-helices and helix termini in globular proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Design, structure-activity relationships, X-ray crystal structure, and energetic contributions of a critical P1 pharmacophore: 3-chloroindole-7-yl-based factor Xa inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

The refined 1.9-Å X-ray crystal structure of d-Phe-Pro-Arg chloromethylketone-inhibited human α-thrombin: Structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Role of the active-site solvent in the thermodynamics of factor Xa ligand binding

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

High-energy water sites determine peptide binding affinity and specificity of PDZ domains

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Addressing limitations with the MM-GB/SA scoring procedure using the WaterMap method and free energy perturbation calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Discovery and evaluation of potent P1 aryl heterocycle-based thrombin inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Improved Methods for Side Chain and Loop Predictions via the Protein Local Optimization Program: Variable Dielectric Model for Implicitly Improving the Treatment of Polarization Effects.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Probing the subpockets of factor Xa reveals two binding modes for inhibitors based on a 2-carboxyindole scaffold: a study combining structure-activity relationship and X-ray crystallography.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Design, synthesis, and activity of 2,6-diphenoxypyridine-derived factor Xa inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Design, synthesis, and activity of a novel series of factor Xa inhibitors: optimization of arylamidine groups

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Factor Xa inhibitors: next-generation antithrombotic agents

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Preparation, characterization, and the crystal structure of the inhibitor ZK-807834 (CI-1031) complexed with factor Xa

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Factor VIIa inhibitors: target hopping in the serine protease family using X-ray structure determination

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Healthy skepticism: assessing realistic model performance

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

21 January 2018

The Protein Data Bank

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Serine protease mechanism and specificity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Structure of a serine protease poised to resynthesize a peptide bond

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

Dibasic (Amidinoaryl)propanoic Acid Derivatives as Novel Blood Coagulation Factor Xa Inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

7 January 2021

Warfarin and Other "Anti"-Vitamin K Anticoagulants: Pharmacodynamics and Clinical Use.

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

7 January 2021

Potent inhibition of thrombin by the newly synthesized arginine derivative No. 805. The importance of stereo-structure of its hydrophobic carboxamide portion

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

7 January 2021

Design of novel, potent, noncovalent inhibitors of thrombin with nonbasic P-1 substructures: rapid structure-activity studies by solid-phase synthesis

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

7 January 2021

Design of highly potent noncovalent thrombin inhibitors that utilize a novel lipophilic binding pocket in the thrombin active site

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

7 January 2021

Understanding kinase selectivity through energetic analysis of binding site waters

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

7 January 2021

Large-scale networks of hydration water molecules around bovine beta-trypsin revealed by cryogenic X-ray crystal structure analysis

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000533

7 January 2021

Identifiers

DOI

10.1002/CMDC.201000533

1 reference

29 July 2017

1 reference