 |
Center for Nonlinear Studies |
Whether ‘tis nobler to distort torsions and angles of the ligand,Or to design it for stronger interactions.
The strain energy is an important component of the binding energy of ligands to proteins.Compounds binding in unfavorable conformations need to compensate for the strain energy bystronger interactions. Modifications that reduce this strain can therefore significantly increasepotency. The talk will discuss the computation of strain energy at different levels of theory, acalibration experiment computing the strain of drug-like molecules in crystal structures, as wellas, the use of strain energy in drug discovery at Genentech. By implementing a fast method andgiving guidelines based on experimental data this has become an important tool for iterative drugdesign.
Host: Kipton Barros/Justin Smith