Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

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 …

Interest in docking technologies has grown parallel to the ever increasing number and
diversity of 3D models for macromolecular therapeutic targets. Structure-Based Virtual …

Structure-based virtual screening is now an established technology for supporting hit finding
and lead optimisation in drug discovery. Recent validation studies have highlighted the poor …

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 …

Introduction: Docking and structure-based virtual screening (VS) have been standard
approaches in structure-based design for over two decades. However, our understanding of …

Molecular docking predicts whether and how small molecules bind to a macromolecular
target using a suitable 3D structure. Scoring functions for structure‐based virtual screening …

The majority of drug targets for small molecule therapeutics are proteins whose three-
dimensional structure is not known to sufficient resolution to permit structure-based design …

Virtual (database) screening (VS) of molecules promises to accelerate the discovery of new
drugs and reduce costs by identifying molecules with high probabilities of binding to a target …

Structure-based virtual screening is an important tool in early stage drug discovery that
scores the interactions between a target protein and candidate ligands. As virtual libraries …