Simulations Plus (SLP) Releases MedChem Studio 3.0 and MedChem Designer 2.0

Keywords: cheminformatics software programs, drug discovery, malaria parasite, molecule design platform
Software: MedChem Designer™, MedChem Studio™
Division: PBPK

Simulations Plus, Inc. (NASDAQ: SLP), a leading provider of simulation and modeling software and consulting services for pharmaceutical discovery and development, announced today the release of Version 3.0 of its MedChem Studio™ and Version 2.0 of its MedChem Designer™ cheminformatics software programs. Beta versions of these releases, along with the Company’s ADMET Predictor™ and GastroPlus™ software programs were used for the recent design of new molecules to inhibit the malaria parasite. Most of the changes are highly technical and difficult to describe to non-chemists, but a number of them are listed below to provide a snapshot of the improvements.

MedChem Studio 3.0 now includes a number of very technical features appreciated by chemists:

  • Generation of predicted metabolites, first by predicting the sites of oxidation by major human enzymes, and then by predicting the resulting metabolites using a set of customizable transformation rules (this is depicted in the MedChem Designer subprogram included within MedChem Studio and ADMET Predictor)
  • Fast new “frameworks” method to generate classes (clusters of similar molecules). Classes are automatically organized such that similar scaffolds are placed next to one another in the spreadsheet
  • Several new methods to assign numeric scores to molecules, including scores based on (a) user-defined substructure queries and property ranges; (b) mathematical equations using existing numeric attributes; and (c) partitioning an existing numeric attribute into user-defined ranges
  • New option to generate a “Markush” maximum common substructure (MCS) for any group of molecules
  • New option to modify molecules using a set of user-defined transformation rules
  • New convenient dialog for rearranging spreadsheet columns
  • Several new spreadsheet columns, including molecular formula and molecular masses
  • New option to choose which ADMET properties to calculate and display
  • Major enhancements to the Miner3D graphics interface for display of up to 8-dimensional plots

New features in MedChem Designer 2.0 include, among others:

  • As mentioned above, g eneration of predicted metabolites, first by predicting the sites of oxidation by major human enzymes, and then by predicting the resulting metabolites using a set of customizable transformation rules (t his feature can be used in MedChem Designer by itself, or within either MedChem Studio or ADMET Predictor)
  • New ability to “sprout” atoms by clicking with an Atom button and dragging with the mouse
  • New option to choose which ADMET properties to calculate and display
  • Molecular formulas and masses can now be displayed

Dr. David Miller, team leader for Discovery Cheminformatics at Simulations Plus, said: “These new versions of MedChem Studio and MedChem Designer are tightly integrated with our new ADMET Predictor 6.0, released last week. The combination of these three programs provides a powerful molecule design platform that we now call our ADMET Design Suite™. Their utility has been demonstrated through our commitment to design, synthesize, and test molecules to inhibit the malaria parasite. Every molecule synthesized and tested from our project has shown activity against both the drug-sensitive strain and the drug-resistant strain of the parasite. We believe this is a dramatic proof-of-concept that these powerful tools can save the pharmaceutical industry time and money in generating good lead molecules that can then be refined to take further into development.”

Walt Woltosz , chairman and chief executive officer of Simulations Plus, added, “Under Dr. Miller’s leadership, the molecule design features of MedChem Studio and MedChem Designer have continuously evolved to a level that we believe is unmatched in the industry for lead molecule generation and screening. Combined with ADMET Predictor, these tools provide chemists unprecedented insight into what it is about various molecular structures that make them favorable or unfavorable candidates for further development. Our dramatic success in our first attempt to design, synthesize, and test new molecules against malaria is a strong proof-of-concept that this combination of programs, properly used, can save time and money by accelerating early drug discovery.”