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

Despite considerable progress in genome-and proteome-based high-throughput screening
methods and in rational drug design, the increase in approved drugs in the past decade did …

The aim of docking is to accurately predict the structure of a ligand within the constraints of a
receptor binding site and to correctly estimate the strength of binding. We discuss, in detail …

We introduce the new knowledge-based scoring function DSX that consists of distance-
dependent pair potentials, novel torsion angle potentials, and newly defined solvent …

Background Computational methods utilizing the structural and functional information help
to understand specific molecular recognition events between the target biomolecule and …

Elucidating the biological and biochemical roles of proteins, and subsequently determining
their interacting partners, can be difficult and time consuming using in vitro and/or in vivo …

Ligand binding is required for many proteins to function properly. A large number of
bioinformatics tools have been developed to predict ligand binding sites as a first step in …

The scoring functions for protein-ligand interactions plays central roles in computational
drug design, virtual screening of chemical libraries for new lead identification, and prediction …

Ordinary least-squares (OLS) regression has been used widely for constructing the scoring
functions for protein–ligand interactions. However, OLS is very sensitive to the existence of …

To date, many regulatory genes and signalling events coordinating mammalian
development from blastocyst to gastrulation stages have been identified by mutational …