Hydrogen-bond donors are seen to cause more problems for drug designers than hydrogen-
bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond …

Highlights•Currently, develo** a market-approved drug costs a staggering $2.6 billion.•In
silico methods have become an important strategy for narrowing down on promising lead …

In 1982, Kuntz et al. published an article with the title “A Geometric Approach to
Macromolecule-Ligand Interactions”, where they described a method “to explore …

Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …

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

Computational aided drug design (CADD) is presently a key component in the process of
drug discovery and development as it offers great promise to drastically reduce cost and …

Protein-protein interactions (PPIs) underlie the majority of biological processes, signaling,
and disease. Approaches to modulate PPIs with small molecules have therefore attracted …

Proteins interact with numerous water molecules to perform their physiological functions in
biological organisms. Most water molecules act as solvent media; hence, their roles may be …

The expulsion of water from surfaces upon molecular recognition and nonspecific
association makes a major contribution to the free energy changes of these processes. In …

The recent availability of X-ray structures for diverse ligand-bound Family AG protein-
coupled receptors (GPCRs) in multiple conformations (inactive form with an …