Modern therapeutic development often involves several stages that are interconnected, and
multiple iterations are usually required to bring a new drug to the market. Computational …

Molecular docking simulation is a very popular and well-established computational
approach and has been extensively used to understand molecular interactions between a …

Background Drug–target affinity (DTA) prediction is a critical step in the field of drug
discovery. In recent years, deep learning-based methods have emerged for DTA prediction …

Traditionally, drugs are monovalent, targeting only one site on the protein surface. This
includes orthosteric and allosteric drugs, which bind the protein at orthosteric and allosteric …

Obesity is a complex disease caused by various factors, and synthetic drugs used to treat it
can have side effects. Natural compounds, such as olivetol, could be a promising alternative …

Computer-aided drug discovery and design involve the use of information technologies to
identify and develop, on a rational ground, chemical compounds that align a set of desired …

This study introduces the PocketCFDM generative diffusion model, aimed at improving the
prediction of small molecule poses in the protein binding pockets. The model utilizes a novel …

Drug development is a wide scientific field that faces many challenges these days. Among
them are extremely high development costs, long development times, and a small number of …

Understanding protein sequence and structure is essential for understanding protein–
protein interactions (PPIs), which are essential for many biological processes and diseases …

Whenever a protein fails to fold into its native structure, a profound detrimental effect is likely
to occur, and a disease is often developed. Protein conformational disorders arise when …