Conspectus This Account highlights recent advances and discusses major challenges in
investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding …

Cryptic pockets, that is, sites on protein targets that only become apparent when drugs bind,
provide a promising alternative to classical binding sites for drug development. Here, we …

The determination of drug residence times, which define the time an inhibitor is in complex
with its target, is a fundamental part of the drug discovery process. Synthesis and …

Computational studies play an increasingly important role in chemistry and biophysics,
mainly thanks to improvements in hardware and algorithms. In drug discovery and …

Although the thermodynamic principles that control the binding of drug molecules to their
protein targets are well understood, detailed experimental characterization of the process by …

Highlights•Many proteins have cryptic binding sites that are not detectable in ligand-free
structures.•Cryptic sites can provide druggable targets and have recently received growing …

Background: Traditional drug discovery is a lengthy process which involves a huge amount
of resources. Modern-day drug discovers various multidisciplinary approaches amongst …

Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

This review discusses the many roles atomistic computer simulations of macromolecular (for
example, protein) receptors and their associated small-molecule ligands can play in drug …

Protein-ligand interaction is an imperative subject in structure-based drug design and
protein function prediction process. Molecular docking is a computational method which …