Simulations Plus released version 2.0 of its ADMET Predictor™ software product. ADMET Predictor is a software program that takes molecular structures as input and generates predictions for approximately 50 different critical ADMET properties. Because these predictions can be made in the earliest stages of drug discovery, the considered molecules need exist only as chemical structure drawings in a computer.

Thus, scientists can identify drug candidates that are likely to fail before they are synthesized, avoiding the time and cost of making and testing them, and allowing scarce resources to be focused on those compounds that are more likely to succeed.

“ADMET Modeler generates new predictive models from experimental data and is used to build all models in ADMET Predictor,” explains Robert Fraczkiewicz, Ph.D., ADMET predictor product manager and team leader for ADMET cheminformatics. “Integrating both into a single program provides pharmaceutical research scientists significantly greater user convenience and modeling power. As part of this upgrade, we have added new functionality to ADMET Modeler to provide new predictive modeling methods, including the most recent developments in applied mathematics, while also improving a number of important aspects of the user interface.

“The integration of ADMET Modeler into ADMET Predictor means that users can now load a file of molecular structures along with a measured property for each of them, execute a few mouse clicks, and generate a series of sophisticated models in as little as seconds. This added modeling capability is important to research scientists because it means that models for properties unique to their research programs become an integral part of their version of ADMET Predictor. The program automates many decisions that used to require the tedious hands-on attention of an experienced modeler, so that even a beginner can create very powerful predictive models with less than an hour of instruction.”

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