Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems
Structure-based virtual screening is a promising tool to identify putative targets for a specific ligand.
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.
A novel method to measure distances between druggable protein cavities is presented.
A three-dimensional model of the chemokine receptor CCR5 has been built to fulfill structural peculiarities of its α-helix bundle and to distinguish known CCR5 antagonists from …
Starting from the 2.
Neurokinin A stimulates physiological responses in the peripheral and central nervous systems upon interacting primarily with the tachykinin NK2 receptor (NK2R).
Protein−ligand interaction fingerprints have been used to postprocess docking poses of three ligand data sets: a set of 40 low-molecular-weight compounds from the Protein Data …
Paradigms in drug design and discovery are changing at a significant pace.