Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …

Proteins participate in various essential processes in vivo via interactions with other
molecules. Identifying the residues participating in these interactions not only provides …

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 …

Proteins play a crucial role in organisms in nature. They are able to perform structural,
catalytic, transport and defense functions in cells, among others. We understand that a …

Over the past ten years, the number of three-dimensional protein structures identified by
advanced science and technology increases, and the gene information becomes more …

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 …

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 …

Molecular docking has been developed and improving for many years, but its ability to bring
a medicine to the drug market effectively is still generally questioned. In this chapter, we …

Rationale: Chemoresistance is a major obstacle in prostate cancer (PCa) treatment. We
sought to understand the underlying mechanism of PCa chemoresistance and discover new …

We present the application of seven binding-site prediction algorithms to a meticulously
curated dataset of ligand-bound and ligand-free crystal structures for 304 unique protein …