Simulations Plus (“SLP”) Launches MedChem Designer

Division: Simulations Plus

Simulations Plus, Inc. (NASDAQ: SLP), a leading provider of simulation and modeling software for pharmaceutical discovery and development, announced today the launch of a new freely available software product called MedChem Designer™ to complement its MedChem Studio™ and ADMET Predictor™ offerings for the design of pharmaceutical and other new molecular structures.

Unique features of MedChem Designer include:

  • Intuitive interface with many innovative features for molecular structure drawing and manipulation
  • Several free predicted key molecular properties from our top-rated ADMET Predictor software
  • With a full ADMET Predictor license, a wide range of predicted properties:
    • Physicochemical properties
    • Pharmacokinetic parameters
    • Cytochrome P450 (CYP) enzyme metabolism rates
    • CYP inhibition
    • Sites of CYP oxidation
    • UGT metabolism
    • Over 30 potential toxicities
    • Partial atomic charges and reactivities based on our proprietary rapid quantum chemical descriptor calculations

Dr. David Miller, team leader for discovery cheminformatics at Simulations Plus, said: “MedChem Designer was developed to be the most flexible and powerful molecular drawing tool available today. Chemists who design new compounds for pharmaceutical, cosmetic, industrial chemical, herbicide, pesticide, and food applications will enjoy the highly intuitive interface with a number of convenience features and innovative capabilities not available in other molecule drawing software. Unlike other molecule drawing programs, MedChem Designer provides the chemist with the world’s most accurate predictions for a wide-range of properties with a full ADMET Predictor license, or for a few key properties in the freely available version. The ability of a chemist to sketch a molecule, then rapidly evaluate multiple potential modifications to the structure in seconds, including the rapid atomic property calculations from ADMET Predictor, provides a unique capability in the world of chemical design.”

Walt Woltosz, chairman and chief executive officer of Simulations Plus, added: “For years, we’ve wanted to have a good molecule drawing program to integrate into our product line. We made attempts to acquire this capability without success. Dr. Miller took advantage of the excellent molecule depiction capabilities he had developed for MedChem Studio™ and ADMET Predictor™ as the basis for developing our own drawing program. The result is a molecule design tool that is both intuitive and powerful. Several such tools exist on the market and most of the companies that make them provide them for free. MedChem Designer will also be free as a standalone product. What sets it apart is not only the list of features that make drawing and modifying molecular structures faster and easier, but also the almost instant calculation of properties of interest to chemists from our best-in-class suite of ADMET Predictor™ models.”

Mr. Woltosz continued, “We believe that a very friendly molecule drawing tool integrated with a few of the world’s best predictions freely provided for a few key properties will entice chemists to try MedChem Designer and then want to use ADMET Predictor with it to see the complete picture regarding the effects of changing molecular structures. Chemists want to know as much as possible about the consequences of each change they consider making to a new molecule. Once they license the full range of ADMET Predictor capabilities, over 120 properties can be generated in seconds for each change to a molecule. This enables them to modify a structure in one or more ways and quickly see if their changes are predicted to result in better properties or worse ones. The unique ADMET Risk™ score in ADMET Predictor generates a single number along with a set of codes that instantly inform the chemist of which, if any, of a large number of rules relevant to drug design are violated by the new structure.”