Article-Journal

Modeling the allosteric modulation of CCR5 function by Maraviroc

Maraviroc is a non-peptidic, low molecular weight CC chemokine receptor 5 (CCR5) ligand that has recently been marketed for the treatment of HIV infected individuals.

Lagane, B.
•
Read more

Predicting Ligand Binding Modes from Neural Networks Trained on Protein–Ligand Interaction Fingerprints

We herewith present a novel approach to predict protein–ligand binding modes from the single two-dimensional structure of the ligand.

Chupakhin, V.
•
Read more

Encoding Protein–Ligand Interaction Patterns in Fingerprints and Graphs

We herewith present a novel and universal method to convert protein–ligand coordinates into a simple fingerprint of 210 integers registering the corresponding molecular interaction …

Desaphy, J.
•
Read more
Arabinose

Glucose 6P Binds and Activates HlyIIR to Repress Bacillus cereus Haemolysin hlyII Gene Expression

Bacillus cereus is a Gram-positive spore-forming bacterium causing food poisoning and serious opportunistic infections.

Guillemet, E.
•
Read more

Selective Fluorescent Nonpeptidic Antagonists For Vasopressin V2 GPCR: Application To Ligand Screening and Oligomerization Assays.

A series of fluorescent benzazepine ligands for the arginine–vasopressin V2 receptor (AVP V2R) was synthesized using “Click” chemistry.

Loison, S.
•
Read more

Structural Insights into the Molecular Basis of the Ligand Promiscuity

Selectivity is a key factor in drug development.

Sturm, N.
•
Read more

Comparison and Druggability Prediction of Protein–Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes

Estimating the pairwise similarity of protein–ligand binding sites is a fast and efficient way of predicting cross-reactivity and putative side effects of drug candidates.

Desaphy, J.
•
Read more

Protein–Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling

Ligand profiling is an emerging computational method for predicting the most likely targets of a bioactive compound and therefore anticipating adverse reactions, side effects and …

Meslamani, J.
•
Read more
Adenine

Insights into the Mechanism of Bovine CD38/NAD+Glycohydrolase from the X-Ray Structures of Its Michaelis Complex and Covalently-Trapped Intermediates

Bovine CD38/NAD+glycohydrolase (bCD38) catalyses the hydrolysis of NAD+ into nicotinamide and ADP-ribose and the formation of cyclic ADP-ribose (cADPR).

Egea, P. F.
•
Read more

Fluorescent Derivatives of AC-42 To Probe Bitopic Orthosteric/Allosteric Binding Mechanisms on Muscarinic M1 Receptors

Two fluorescent derivatives of the M1 muscarinic selective agonist AC-42 were synthesized by coupling the lissamine rhodamine B fluorophore (in ortho and para positions) to …

Daval, S. B.
•
Read more