Simulations Plus, Inc. (Nasdaq:SLP – News), the leading provider of simulation and modeling software for pharmaceutical discovery and development, announced today that it has signed a collaboration agreement with a top-three pharmaceutical company to extend and enhance its ADMET Predictor™ program to predict the optimum dose level that would be required for new molecules to achieve effective plasma concentrations for large batches of new molecules in early discovery.

Walt Woltosz, chairman and chief executive officer of Simulations Plus, said: “This customer is funding the collaboration to extend the capabilities of our best-in-class ADMET Predictor software even further by incorporating the capability to calculate the amount of dose required to achieve the desired steady state concentration for new molecules in early discovery. As with all of our collaborations of this type, the customer who funds the work is able to shape the user interface and workflow to suit their needs, but the capability will be available to all of our customers when it is officially released. This is yet another example of the highly commendable attitude of ‘cooperation wherever possible’ we’ve seen exhibited by a number of pharmaceutical companies in recent years. The new capability will involve the enhancement of the ‘light’ version of our flagship GastroPlus™ simulation engine that is embedded into ADMET Predictor, which until now has only been used to calculate the amount of drug absorbed into the intestinal wall at four standard dose levels. This new capability will enable discovery chemists to input a combination of their own in vitro data and in silico predictions, along with the built-in ADMET Predictor property predictions, and have ADMET Predictor calculate the required dose amount, accounting for all of the complex interactions that exist among the potency of the molecule, as well as its permeability, solubility, volume of distribution, plasma protein binding, formulation, and clearance. The speed of this new capability is expected to be on the order of tens of thousands of compounds per hour, providing a very powerful new tool in the search for new medicines.”