Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …

Ensemble docking corresponds to the generation of an" ensemble" of drug target
conformations in computational structure-based drug discovery, often obtained by using …

Antibody-antigen binding relies on the specific interaction of amino acids at the paratope-
epitope interface. The predictability of antibody-antigen binding is a prerequisite for de novo …

There have been numerous advances in the development of computational and statistical
methods and applications of big data and artificial intelligence (AI) techniques for computer …

One of the main challenges of structure-based virtual screening (SBVS) is the incorporation
of the receptor's flexibility, as its explicit representation in every docking run implies a high …

With the dramatic development of high-performance computing, the emergence of better
algorithms and the accumulation of large amounts of chemical and biological data, computer …

Artificial intelligence (AI) renders cutting-edge applications in diverse sectors of society. Due
to substantial progress in high-performance computing, the development of superior …

We introduce a deep learning architecture for structure-based virtual screening that
generates fixed-sized fingerprints of proteins and small molecules by applying learnable …

Natural polyphenols, abundant in the human diet, are derived from a wide variety of sources.
Numerous preclinical studies have demonstrated their significant anticancer properties …

Structure-based virtual screening (VS) is an effective method for identifying potential small-
molecule ligands, but traditional VS approaches consider only a single binding-pocket …