The structural resolution of a bound ligand–receptor complex is a key asset to efficiently
drive lead optimization in drug design. However, structural resolution of many drug targets …

Pyrazoloquinolinones (PQs) are a versatile class of GABAA receptor ligands. It has been
demonstrated that high functional selectivity for certain receptor subtypes can be obtained …

The WHO Model List of Essential Medicines contains many allosteric modulators of GABAA
receptors, among them several benzodiazepines and many sedative general anesthetics …

Structure-based drug design (SBDD) stands at the forefront of drug discovery, emphasizing
the creation of molecules that target specific binding pockets. Recent advances in this area …

Accurate protein-ligand binding poses are the prerequisites of structure-based binding
affinity prediction, and also provide the structural basis for in depth lead optimization in small …

Accurate and efficient affinity calculations are critical to enhancing the contribution of in silico
modeling during the lead optimization phase of a drug discovery campaign. Here, we …

The prediction of binding poses and affinities is an area of active interest in computer-aided
drug design (CADD). Given the documented limitations with either ligand or structure based …

The growing availability of novel structures for several G protein-coupled receptors (GPCRs)
has provided new opportunities for structure-based drug design of ligands against this …

GABAA receptors are pentameric ligand-gated ion channels that serve as major inhibitory
neurotransmitter receptors in the mammalian brain and the target of numerous clinically …

Structure based drug discovery on GPCRs harness atomic detail X-ray binding pockets and
large libraries of potential drug lead candidates in virtual screening (VS) to identify novel …