Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

Molecular docking is a process through which small molecules are docked into the
macromolecular structures for scoring its complementary values at the binding sites. It is a …

Taste sensing is a sophisticated chemosensory process, and bitter taste perception is
mediated by type 2 taste receptors (TAS2Rs), or class TG protein–coupled receptors …

While significant advances have been made in predicting static protein structures, the
inherent dynamics of proteins, modulated by ligands, are crucial for understanding protein …

Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …

Fragment‐based drug discovery (FBDD) is now established as a complementary approach
to high‐throughput screening (HTS). Contrary to HTS, where large libraries of drug‐like …

The study of non-natural biocatalytic transformations relies heavily on empirical methods,
such as directed evolution, for identifying improved variants. Although exceptionally …

Drug repurposing is an unconventional drug discovery approach to explore new therapeutic
benefits of existing, shelved and the drugs in clinical trials. This approach is currently …

Appropriate tuning of binding selectivity is a primary objective in the discovery and
optimization of a compound on the path toward developing a drug. The environment in …

Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …