Recent developments in G protein-coupled receptor (GPCR) structural biology and
pharmacology have greatly enhanced our knowledge of receptor structure-function relations, and …

Designing a molecule with desired properties is one of the biggest challenges in drug
development, as it requires optimization of chemical compound structures with respect to many …

Designing a single neural network architecture that performs competitively across a range of
molecule property prediction tasks remains largely an open challenge, and its solution may …

Although the salt bridge is the strongest among all known noncovalent molecular
interactions, no comprehensive studies have been conducted to date to examine its role and …

Image-based profiling has emerged as a powerful technology for various steps in basic
biological and pharmaceutical discovery, but the community has lacked a large, public reference …

“This article is based upon work from Action GLISTEN (www. glisten-gpcr. eu), supported by
COST (European Cooperation in Science and Technology, www. cost. eu), which is …

Homology modeling is a reliable method of predicting the three-dimensional structures of
proteins that lack NMR or X-ray crystallographic data. It employs the assumption that a …

Despite its remarkable importance in the arena of drug design, serotonin 1A receptor (5-HT
1A ) has been elusive to the X-ray crystallography community. This lack of direct structural …

The identification of subtype-selective GPCR (G-protein coupled receptor) ligands is a
challenging task. In this study, we developed a computational protocol to find compounds with 5-…

In this Letter, we present a novel methodology of searching for biologically active compounds,
which is based on the combination of docking experiments and analysis of the results by …