Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …

A new medicine will take an average of 10–15 years and more than US $2 billion before it
can reach the pharmacy shelf. Traditionally, drug discovery relied on natural products as the …

Molecular docking is a process through which small molecules are docked into the
macromolecular structures for scoring its complementary values at the binding sites. It is a …

Abstract Molegro Virtual Docker is a protein-ligand docking simulation program that allows
us to carry out docking simulations in a fully integrated computational package. MVD has …

Many lead compounds fail to reach clinical trials despite being potent because of low
bioavailability attributed to their insufficient solubility making solubility a primary and crucial …

Since the Simplified Molecular Input Line Entry System (SMILES) is oriented to the atomic-
level representation of molecules and is not friendly in terms of human readability and …

Lactate dehydrogenase (LDH) is a crucial enzyme involved in energy metabolism and
present in various cells throughout the body. Its diverse physiological functions encompass …

AutoDock is one of the most popular receptor-ligand docking simulation programs. It was
first released in the early 1990s and is in continuous development and adapted to specific …

Abstract Cyclooxygenase-2 (COX-2) inhibitors are nonsteroidal anti-inflammatory drugs that
treat inflammation, pain and fever. This study determined the interaction mechanisms of …

Drug repurposing is an interesting field in the drug discovery scope because of reducing
time and cost. It is also considered as an appropriate method for finding medications for …