The function of G protein-coupled receptors (GPCRs) which represent the largest class of
both human membrane proteins and drug targets depends critically on their ability to …

G protein-coupled receptors (GPCRs) remain a major domain of pharmaceutical discovery.
The identification of GPCR lead compounds and their optimization are now structure-based …

Although a plurality of drugs target G-protein-coupled receptors (GPCRs), most have
emerged from classical medicinal chemistry and pharmacology programs and resemble one …

The ability of scoring functions to correctly select and rank docking poses of small molecules
in protein binding sites is highly target dependent, which presents a challenge for structure …

Membrane proteins play crucial physiological roles in vivo and are the major category of
drug targets for pharmaceuticals. The research on membrane protein is a significant part in …

Fragment-based lead discovery is becoming an increasingly popular strategy for drug
discovery. Fragment screening identifies weakly binding compounds that require …

Modulation of multiple biological targets with a single drug can lead to synergistic
therapeutic effects and has been demonstrated to be essential for efficient treatment of CNS …

A current challenge to produce effective therapeutics is to accurately determine the location
of the ligand-biding site and to characterize its properties. So far, the mechanisms …

To investigate large library docking's ability to find molecules with joint activity against on-
targets and selectivity versus antitargets, the dopamine D2 and serotonin 5-HT2A receptors …

Background: Evolution in computer engineering, availability of increasing amounts of data
and the development of new and fast docking algorithms and software have led to improved …