The cyclophilins are widely expressed enzymes that catalyze the interconversion of the cis
and trans peptide bonds of prolines. The immunosuppressive natural products cyclosporine …

An analysis of the rotatable bond geometry of drug-like ligand models is reported for high-
resolution (< 1.1 Å) crystallographic protein–ligand complexes. In cases where the ligand fit …

Structure-based virtual screening has gained momentum again as the high attrition rate at
every stage of drug discovery drives the need to explore a greater chemical space. From the …

Here, we focus on testing and improving force fields for molecular modeling, which see
widespread use in diverse areas of computational chemistry and biomolecular simulation. A …

The Torsion Library contains hundreds of rules for small molecule conformations which have
been derived from the Cambridge Structural Database (CSD) and are curated by molecular …

Abscisic acid (ABA) although complicated and expensive to produce, plays an important role
in signalling responsible for regulation of developmental manifestations such as seed …

The Torsion Library is a collection of torsion motifs associated with angle distributions,
derived from crystallographic databases. It is used in strain assessment, conformer …

Knowledge of the putative bound-state conformation of a molecule is an essential
prerequisite for the successful application of many computer-aided drug design methods …

The ability to rapidly assess the preferred conformation of key fragments in a structure “by
visual inspection” is a very useful starting point in the process of drug design. With the ability …

Janus kinases (JAKs) are non-receptor tyrosine kinases that are essential components of
the JAK-STAT signaling pathway. Associated aberrant signaling is responsible for many …