OIL & GAS

Simulations Plus, Inc., the leading provider of ADME neural net and absorption simulation software for pharmaceutical discovery and development, today announced that it is releasing Version 4.0 of its widely used QMPRPlus(TM) software, which predicts a number of critical properties of molecules from just their molecular structure. "QMPRPlus (Quantitative Molecular Property Relationships Plus) is a program that enables pharmaceutical researchers to investigate large numbers of potential drug-like molecules very quickly, without the need to actually make and test the compounds," said Walt Woltosz, chairman and CEO of the Company. "Creating new drugs is an extremely difficult process. Current estimates are that 15 years and about $850 million of investment are required to bring just one new drug to market. Along the way, most compounds in development fail to become drugs for one reason or another, so the investment made in them is lost. A large percentage of failures is due to poor ADME (Absorption, Distribution, Metabolism and Elimination) properties. QMPRPlus enables researchers to identify compounds that are likely to have poor ADME properties very early in the process - before the compound is even made and tested. The ability to predict how a molecule is likely to behave before ever making it means researchers can screen through millions of compounds in a day and avoid making and testing those that are doomed to fail. The time and cost savings from such predictions is enormous." "The future of pharmaceutical research includes greater and greater reliance on simulation and modeling. There is simply no other technology that offers equivalent savings in time and cost. With QMPRPlus 4.0, we have advanced the state-of-the-art of in silico (computer) modeling with two new additional-cost modules," said Ron Creeley, vice president of Marketing and Sales. "A new module for the prediction of ionization constants (pKa's) tells researchers under what conditions of acidity (pH) a molecule will ionize. Ionization affects how well a compound will dissolve, which can have a limiting affect on how well it will be absorbed in the gastrointestinal tract. Without knowledge of ionization, all other predictions are unreliable. In the past, we relied on ionization constants from other sources, but now it is integrated into QMPRPlus. We also have added a simulation-based prediction of the percent of a dose that will be absorbed based on a modified version of the simulation in our flagship GastroPlus(TM) software. The percent absorbed at dose levels of 1, 10, 100, and 1000 mg provides researchers with valuable information regarding whether the percent absorbed decreases as the dose is increased. In the very early discovery phase, the actual dose is not yet known, so a range is needed to see if there is a significant effect on percent absorbed with dose size. We have previewed these additional-cost modules at a number of customer sites over the past few months and interest is high in both of them."