Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …

Small organic molecules are often flexible, ie, they can adopt a variety of low-energy
conformations in solution that exist in equilibrium with each other. Two main search …

Prenylation of natural compounds adds structural diversity, alters biological activity, and
enhances therapeutic potential. Because prenylated compounds often have a low natural …

Allostery produces concerted functions of protein complexes by orchestrating the
cooperative work between the constituent subunits. Here we describe an approach to create …

Purpose In the present study we characterized a series of synthetic cannabinoids containing
various heterocyclic scaffolds that had been identified as constituents of “Spice”, a …

Finding low-energy molecular conformers is challenging due to the high dimensionality of
the search space and the computational cost of accurate quantum chemical methods for …

Over the past ten years, the number of three-dimensional protein structures identified by
advanced science and technology increases, and the gene information becomes more …

We assess and compare the performance of eight commercial conformer ensemble
generators (ConfGen, ConfGenX, cxcalc, iCon, MOE LowModeMD, MOE Stochastic, MOE …

Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for
cheminformatics and across a wide range of molecular modeling. Consequently, developing …