Unusual Molecular Interactions from the PDB

Protein-ligand interactions are driven predominantly by strong hydrogen-bonding interactions, de-solvation energetics, and other entropic considerations including ligand lipophilicity. However, the combination of many weaker interactions can contribute to potency, and are often necessary to obtain selectivity when targets and anti-targets have very similar binding pockets. Weak interactions such as Dunitz Read more…

PK Cheat Sheet

When interpreting compound pharmacokinetic (PK) data, it’s helpful to have reference values to compare experimental data to. A compound with a measured rat clearance value of 0.3 L/hr/kg, for example, is being removed at a slow rate relative to rat liver blood flow (3.3 L/hr/kg), indicating that the compound is Read more…