Molecular docking and molecular dynamics (MD) are powerful tools used to investigate
protein-ligand interactions. Molecular docking programs predict the binding pose and affinity …

Target identification is an important step in drug discovery, and computer-aided drug target
identification methods are attracting more attention compared with traditional drug target …

Background Ligand binding site prediction from protein structure has many applications
related to elucidation of protein function and structure based drug discovery. It often …

The accurate resolution of the binding mechanism of a ligand to its molecular target is
fundamental to develop a successful drug design campaign. Free-energy calculations …

The drug discovery process typically involves target identification and design of suitable
drug molecules against these targets. Despite decades of experimental investigations in the …

Identification of novel protein binding sites expands druggable genome and opens new
opportunities for drug discovery. Generally, presence or absence of a binding site depends …

Direct modulation of cardiac myosin function has emerged as a therapeutic target for both
heart disease and heart failure. However, the development of myosin-based therapeutics …

Accurate identification of ligand binding sites (LBS) on a protein structure is critical for
understanding protein function and designing structure-based drugs. As the previous pocket …

Background Fragment-based ligand design is used for the development of novel ligands
that target macromolecules, most notably proteins. Central to its success is the identification …

A critical step in structure-based drug discovery is predicting whether and how a candidate
molecule binds to a model of a therapeutic target. However, substantial protein side chain …