Simulations Plus, Inc. : Simulations Plus (SLP) Releases MedChem Studio 3.0 and MedChem Designer 2.0
05/03/2012| 08:15am US/Eastern

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Molecule Design Tools Used in Company's Malaria Drug Design
Project Released
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, 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 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."
About Simulations Plus, Inc.
Simulations Plus, Inc., is a premier developer of groundbreaking drug
discovery and development simulation and modeling software, which is
licensed to and used in the conduct of drug research by major
pharmaceutical, biotechnology, chemical, and food processing companies
worldwide. Simulations Plus is headquartered in Southern California. For
more information, visit our web site at www.simulations-plus.com.
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Safe Harbor Statement Under the Private Securities Litigation Reform
Act of 1995 - With the exception of historical information, the
matters discussed in this press release are forward-looking statements
that involve a number of risks and uncertainties. Words like "believe,"
"expect" and "anticipate" mean that these are our best estimates as of
this writing, but that there can be no assurances that expected or
anticipated results or events will actually take place, so our actual
future results could differ significantly from those statements. Factors
that could cause or contribute to such differences include, but are not
limited to: the acceptance by our customers of MedChem Studio and
MedChem Designer, our ability to maintain our competitive advantages,
the general economics of the pharmaceutical industry, our ability to
finance growth, our ability to continue to attract and retain highly
qualified technical staff, our ability to identify and close
acquisitions on terms favorable to the Company, and a sustainable
market. Further information on our risk factors is contained in our
quarterly and annual reports as filed with the U.S. Securities and
Exchange Commission.

Simulations Plus Investor Relations
Ms.
Renée Bouché
661-723-7723
renee@simulations-plus.com
or
Hayden
IR
Cameron Donahue
651-653-1854
cameron@haydenir.com
© Business Wire 2012
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