Simulations Plus incorporates blood- brain barrier prediction into QMPRPlus update
The new software incorporates features for the prediction of blood-brain barrier (BBB) penetration of new molecular structures and offers an optional module for the prediction of permeability in MDCK cells, developed as part of a recently completed contract with Affymax, a subsidiary of GlaxoSmithKline.
"Blood-brain barrier penetration is an important consideration in the development of new drugs," said Michael Bolger, Director of Life Sciences for Simulations Plus.
"If the target for a drug is inside the central nervous system (CNS), then you want BBB penetration. If it is not, then you would like to avoid it to minimize potential side effects. This new capability adds an important new parameter to the list of predicted properties provided by QMPRPlus.
"The ability to predict permeability in MDCK provides researchers with the ability to screen large chemical libraries for estimated permeability prior to running experiments, saving considerable time and money," Bolger said. "This extra-cost module was developed as part of our recent contract effort wherein the Affymax division of GlaxoSmithKline provided high quality MDCK permeability data for hundreds of compounds, and we developed new artificial neural network models from this data. Because the MDCK permeability model is based on a larger database than the human permeability model already in QMPRPlus, we were able to use more powerful modeling methods that account for more specific features of molecules that affect permeability."