… The computer-assisted molecular modeling system at Merck is … storing molecular structures,
determining preferred conformation, comparing molecular shapes, and computing molecular …

… the computer design of structurally novel molecules, we need tools beyond molecular graphics.
… forms the search query and database molecules are tested for shape similarity to it. They …

… shape match between two molecules or a molecule and a … the computationally expensive
shape-based docking method … large database for their fit to a shape template. The merits and …

… polar and charged molecules more sensitive to molecular shape than less polar molecules.
It is also … , provides more partners for less polar molecules. One might imagine that increased …

… of molecules without the benefit of a characterized active site. The technique combines explicit
representation of molecular shape … chemically distinct classes of molecules. We apply the …

… computer-aided drug design is the comparison of molecular shape. In ligand-based design,
the … is complementary in shape to some target receptor, suggesting that molecules similar in …

… a zero-shot drug design method DESERT, which splits the drug design process into two …
DESERT bridges the two stages with the molecular shape and utilize a large-scale molecular …

… -based de novo molecule design approach. (21) Finally, we test a structure-based drug
design application and use virtual screening to assess the applicability of the de novo design. …

… and applicability of determining molecular shape in drug discovery, virtual screening … shape
in molecular pharmacology has gained importance owing to its applicability in drug design …

… A number of tasks in structure-based drug design rely on the availability of high quality …
the goal of describing molecular shapes accurately as surfaces with properties such as polarity. …