The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

CK2 (casein kinase 2) is a serine/threonine protein kinase that is ubiquitous in eukaryotic
cells and plays important roles in a variety of cellular functions, including cell growth …

SWISS‐MODEL pioneered the field of automated modeling as the first protein modeling
service on the Internet. In combination with the visualization tool Swiss‐PdbViewer, the …

Computational approaches that'dock'small molecules into the structures of macromolecular
targets and'score'their potential complementarity to binding sites are widely used in hit …

Abstract SWISS-MODEL Repository (http://swissmodel. expasy. org/repository/) is a
database of 3D protein structure models generated by the SWISS-MODEL homology …

Suzuki‐Miyaura Coupling Reaction (SMCR) has been extensively used in the total synthesis
of natural products. We underscored these achievements in a report published in …

Protein− ligand interaction fingerprints have been used to postprocess docking poses of
three ligand data sets: a set of 40 low-molecular-weight compounds from the Protein Data …

Herein we chronicle the discovery of CX-4945 (25n), a first-in-class, orally bioavailable ATP-
competitive inhibitor of protein kinase CK2 in clinical trials for cancer. CK2 has long been …

Small organic molecules have proven to be invaluable tools for investigating biological
systems, but there is still much to learn from their use. To discover and to use more …

The MM-PBSA approach has become a popular method for calculating binding affinities of
biomolecular complexes. Published application examples focus on small test sets and few …