Protein complexes play vital roles in a variety of biological processes, such as mediating
biochemical reactions, the immune response and cell signalling, with 3D structure specifying …

Ligand affinity prediction from docking simulations is usually performed by means of highly
empirical and diverse protocols. These protocols often involve the re-scoring of poses …

The impact of computer-aided drug designing in the field of medicinal chemistry has created
a boon in the drug discovery process. Molecular docking is an integral part of bioinformatics …

Molecular docking, the task of predicting the binding structures between a protein and a
small molecule ligand, plays a significant role in structural-based drug discovery. In recent …

Biomolecular interactions, which were studied earlier using only experimental techniques,
became a vital resource of information after the introduction of computational approaches …

One of the most widely used computational approaches for drug discovery and optimization
is structure-based virtual screening (SBVS). This technique utilizes three-dimensional …

Computational methods such as virtual screening have an important role in drug discovery.
Virtual screening is frequently used for the identification of hit compounds at early stages of …

Machine learning (ML) and artificial intelligence (AI) have had a renaissance during the last
few years and have become a hot topic not only in drug discovery but in the whole of society …

The computational prediction of ligand-biopolymer affinities is a crucial endeavor in modern
drug discovery and one that still poses major challenges. The choice of the appropriate …

Bringing a new drug to the market is a lengthy, risky and expensive endeavor. Money spent
on developing new drugs keeps going up each year, which is disproportional to the number …