With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

This manuscript presents the latest algorithmic and methodological developments to the
structure‐based design program DOCK 6.7 focused on an updated internal energy function …

Abstract Structure-based virtual screening (SBVS) has been widely applied in early-stage
drug discovery. From a problem-centric perspective, we reviewed the recent advances and …

Protein-ligand docking is currently an important tool in drug discovery efforts and an active
area of research that has been the subject of important developments over the last decade …

One of the main challenges of structure-based virtual screening (SBVS) is the incorporation
of the receptor's flexibility, as its explicit representation in every docking run implies a high …

Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …

Highlights•The majority of proteins encoded in a genome are accessible by structure
modelling.•Modelling can provide accurate target predictions for structure-based drug …

Molecular recognition plays a central role in biochemical processes. Although well studied,
understanding the mechanisms of recognition is inherently difficult due to the range of …