The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

Molecular dynamics (MD) simulation is a rigorous theoretical tool that when used efficiently
could provide reliable answers to questions pertaining to the structure-function relationship …

Computational approaches are useful tools to interpret and guide experiments to expedite
the antibiotic drug design process. Structure-based drug design (SBDD) and ligand-based …

Mechanosensitive PIEZO channels constitute potential pharmacological targets for multiple
clinical conditions, spurring the search for potent chemical PIEZO modulators. Among them …

A series of small-molecule YEATS4 binders have been discovered as part of an ongoing
research effort to generate high-quality probe molecules for emerging and/or challenging …

Highlights•Fragment-based drug design (FBDD) is revolutionizing the identification and
optimization of new drug candidates.•Molecular simulations-based approaches are …

Identifying binding hotspots on protein surfaces is of prime interest in structure-based drug
discovery, either to assess the tractability of pursuing a protein target or to drive improved …

Drug discovery is a daunting and failure‐prone task. A critical process in this research field
is represented by the biological target and pocket identification steps as they heavily …

Reversible covalent inhibitors have drawn increasing attention in drug design, as they are
likely more potent than noncovalent inhibitors and less toxic than covalent inhibitors. Despite …

Allosteric modulators are called promising candidates in G protein-coupled receptor (GPCR)
drug development by displaying subtype selectivity and more specific receptor modulation …