Abstract The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RSCB
PDB) provides a wide range of digital data regarding biology and biomedicine. This huge …

Screening new compounds for potential bioactivities against cellular targets is vital for drug
discovery and chemical safety. Transcriptomics offers an efficient approach for assessing …

Vascular wilt of tomato caused by Fusarium oxysporum f. sp. lycopersici (FOL) is one of the
most devastating diseases, that delimits the tomato production worldwide. Fungal short …

The inhibition of the enzyme Nitric Oxide Synthase by a bioactive compounds results in it
possessing anti-inflammatory property. The ability of Andrographolide and its derivative …

Modern drug design relies on a detailed understanding of the molecular recognition process
by which biological partners such as a protein and a drug interact and bind to each other …

Fragment-based drug discovery (FBDD) emerged as a disruptive technology and became
established during the last two decades. Its rationality and low entry costs make it appealing …

Abstract The evidence that Human Serum Albumin (HSA) binds metal ions and
organometallic compounds has generated interest in its physiological role as a …

Structural bioinformatics provides the scientific methods and tools to analyse, archive,
validate, and present the biomolecular structure data generated by the structural biology …

Advances in deep learning models have revolutionized the study of biomolecule systems
and their mechanisms. Graph representation learning, in particular, is important for …

Binding of small molecules to proteins often involves large conformational changes in the
latter, which open up pathways to the binding site. Observing and pinpointing these rare …