In this article, an enhanced version of GalaxyDock protein–ligand docking program is
introduced. GalaxyDock performs conformational space annealing (CSA) global …

An important issue in developing protein–ligand docking methods is how to incorporate
receptor flexibility. Consideration of receptor flexibility using an ensemble of precompiled …

Predicting conformational changes of both the protein and the ligand is a major challenge
when a protein–ligand complex structure is predicted from the unbound protein and ligand …

Protein–ligand docking techniques are one of the essential tools for structure‐based drug
design. Two major components of a successful docking program are an efficient search …

Computer-aided protein–ligand binding predictions are a valuable help in drug discovery.
Protein–ligand docking programs generally consist of two main components: a scoring …

Structure-based molecular docking and ligand-based similarity search are two commonly
used computational methods in computer-aided drug design. Structure-based docking tries …

We have developed a new docking method, Pose‐Sensitive Inclined (PSI)‐DOCK, for
flexible ligand docking. An improved SCORE function has been developed and used in PSI …

Molecular docking serves as an important tool in modeling protein–ligand interactions.
However, it is still challenging to incorporate overall receptor flexibility, especially backbone …

Protein–ligand docking programs are indispensable tools for predicting the binding pose of
a ligand to the receptor protein. In this paper, we introduce an efficient flexible docking …

With the rapid development of structural determination of target proteins for human diseases,
high throughout virtual screening based drug discovery is gaining popularity gradually. In …