The continuous approval of covalent drugs in recent years for the treatment of diseases has
led to an increased search for covalent agents by medicinal chemists and computational …

Drug discovery efforts for new covalent inhibitors have drastically increased in the last few
years. The binding mechanism of covalent compounds entails the formation of a chemical …

It is usually the first step to find active compounds from existing chemicals for a drug
discovery and development project. Although many pharmaceutical companies have their …

The formation of a covalent bond with the target is essential for a number of successful
drugs, yet tools for covalent docking without significant restrictions regarding warhead or …

Molecular Docking is used to positioning the computer-generated 3D structure of small
ligands into a receptor structure in a variety of orientations, conformations and positions …

Due to their various advantages, interest in the development of covalent drugs has been
renewed in the past few years. It is therefore important to accurately describe and predict …

Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

Molecular docking has been widely employed as a fast and inexpensive technique in past
decades, both in academic and industrial setting. Although this discipline has now had …

Docking is a computational technique that places a small molecule (ligand) in the binding
site of its macromolecular target (receptor) and estimates its binding affinity. This review …

Background: Molecular docking is probably the most popular and profitable approach in
computer-aided drug design, being the staple technique for predicting the binding mode of …