The present study introduces a novel low-dimensionality fingerprint encoding both ligand and target properties which is suitable to mine protein−ligand chemogenomic space.
Replacement of the constrained phenylalanine analogue 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic) in the opioid Dmt-Tic-Gly-NH-Bn scaffold by the …
This review will focus on the construction, refinement, and validation of G Protein-coupled receptor models for the purpose of structure-based virtual screening.
The chemokine CXCL12 and the receptor CXCR4 play pivotal roles in normal vascular and neuronal development, in inflammatory responses, and in infectious diseases and cancer.
The recently solved high-resolution X-ray structure of the β2 adrenergic receptor has been challenged for its ability to discriminate inverse agonists/antagonists from partial/full …
The design of biologically active compounds from ligand-free protein structures using a structure-based approach is still a major challenge.
Structure-based virtual screening is a promising tool to identify putative targets for a specific ligand.
The current study describes the validation of high-throughput modeling procedures for the construction of the second extracellular loop (ecl2) of all nonolfactory human G …
Quantification of local similarity between protein 3D structures is a promising tool in computer-aided drug design and prediction of biological function.
Mistletoe lectin is a potent biohazard.