ACD Announces Partnership with Simulations Plus
30 November 2000, Toronto, Ontario and Lancaster, California - Advanced
Chemistry Development, Inc. (ACD), announced a partnership with
Simulations Plus, Inc. (OTCBB:SIMU.OB), a respected leader in the simulation
of Drug Absorption. The partnership will provide an integrated
in silico (in the computer) solution for the screening,
identification and characterization of promising new drug compounds.
Simulations Plus is a leading provider of ADME neural net and absorption
simulation software used in the discovery and development of new drugs.
Simulations Plus developed and licenses a suite of ADME (Absorption,
Distribution, Metabolism, and Excretion) simulation software, which includes
among other software GastroPlusT, the respected leader in the prediction of
drug absorption in human and laboratory animals, and QMPRPlusT, which
generates estimates of certain critical ADME properties from molecular
structures.
ACD is a leader in the field of physical property prediction. It offers the
industry's most accurate and insightful predictions of molecular physical
properties, such as lipophilicity and solubility, both of which are
important characteristics in the development and evaluation of new drugs.
ACD and Simulations Plus will link ACD's pKa prediction engine, a core
component of ACD/PhysChem Batch, with Simulations Plus' QMPRPlus, enabling
joint customers to perform in silico screening of sets of compounds to
identify and characterize promising new leads. By using pKa prediction
within QMPRPlus, scientists will be able to obtain more accurate estimates
for certain properties, such as permeability, for molecules that are ionized
in the gastrointestinal tract.
"The valuable prediction of pKa provided by ACD through this partnership
will enhance the new MDCK permeability model in QMPRPlus, which would
otherwise require physical measurements of pKa on samples of the compounds,"
said Michael Bolger, Ph.D., Director of Life Sciences of Simulations Plus.
"Simulations Plus and ACD share the same vision: bring forward critical
insight about a drug candidate's potential for human absorption as early as
possible in the Drug Discovery process," says Robert DeWitte, Ph.D.
Scientific Product Manager, Physical Chemistry at ACD. "This is the driving
force behind all of the physical property predictions we make. As a result
of this agreement, Medicinal Chemists can make decisions before synthesis,
saving time and money and focusing effort on likely successes."
Since most compounds are not neutral, their physical properties (solubility,
lipophilicity, permeability) can change significantly with changes in the pH
(acidity) of the environment in which they are found. During absorption in
the gastrointestinal tract, pH can range from 1 to 8, a range in which some
drug candidates' physical properties can change by several orders of
magnitude. Therefore, knowledge of pKa values and the dependence of other
properties on pH are critical factors in modeling human absorption.
"ACD is proud to be associated with an expanding line-up of best-in-class
solutions for the chemical and pharmaceutical industry," adds Antony
Williams, Ph.D., Marketing Manager and Director of Business Development at
ACD. "Each such strategic alliance adds significant new value to the Science
of Drug Discovery. In this case, the property prediction capabilities of
our software solutions, combined with the simulation and modeling platforms
of Simulations Plus, will help our joint customers determine which compounds
are most likely to be effective pharmaceutical agents."
Simulations Plus and ACD will also look for other opportunities to extend
their strategic relationship.
|
