With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for
simultaneous unconstrained enhanced sampling and free energy calculations of …

G protein-coupled receptors (GPCRs) play critical roles in human physiology and are one of
the prime targets for marketed drugs. While traditional drug discovery programs have …

G protein-coupled receptors (GPCRs) represent the largest family of human membrane
proteins. Four subtypes of adenosine receptors (ARs), the A1AR, A2AAR, A2BAR and …

There is growing consensus that the optimization of the kinetic parameters for drug–protein
binding leads to improved drug efficacy. Therefore, computational methods have been …

Food bioactive peptides are well recognized for their health benefits such as antimicrobial,
antioxidant, and antihypertensive benefits, among others. Their drug-like behavior has led to …

Abstract The American Cancer Society claims that breast cancer is the second most
significant cause of cancer-related death, with over one million women diagnosed each …

Acute lymphoblastic leukemia (ALL) is the most common cancer among children worldwide,
characterized by an overproduction of undifferentiated lymphoblasts in the bone marrow …

Docking-based virtual screening (DBVS) is well placed in modern drug discovery and is
widely applied with many success cases by both pharmaceutical companies and academic …

The lack of biologically relevant protein structures can hinder rational design of small
molecules to target G protein-coupled receptors (GPCRs). While ensemble docking using …