The Rosetta software for macromolecular modeling, docking and design is extensively used
in laboratories worldwide. During two decades of development by a community of …

Multiple vaccines have recently been developed, and almost all the countries are presently
vaccinating their population to tackle the COVID-19 pandemic. Most of the COVID-19 …

Protein–protein interactions are vital to biological processes, but the shape and size of their
interfaces make them hard to target using small molecules. Cyclic peptides have shown …

The occurrence of scorch during the production of flexible polyurethane is a significant issue
that negatively impacts foam products' resilience and generally jeopardizes their integrity …

Motivation Protein–peptide interactions mediate a wide variety of cellular and biological
functions. Methods for predicting these interactions have garnered a lot of interest over the …

The Schrödinger software suite contains a broad array of computational chemistry and
molecular modeling tools that can be used to study the interaction of peptides with proteins …

Background: Mutations in the SF3B1 splicing factor are commonly seen in myelodysplastic
syndromes (MDS) and acute myeloid leukemia (AML), yet the specific oncogenic pathways …

There is a growing interest in the mechanisms and the prediction of how flexible peptides
bind proteins, often in a highly selective and conserved manner. While both existing small …

Highlights•This review re-explores the comparison between phenotypic and target-based
drug discovery and outlines how machine learning (ML) can assist the former at the forefront …

Antimicrobial resistance is a significant threat to human health worldwide, forcing scientists
to explore non-traditional antibacterial agents to support rapid interventions and combat the …