Optibrium, a provider of software solutions for drug
discovery, announces the availability of a range of models to help predict the
toxicity of potential new compounds. Optibrium has generated a range of
Quantitative Structure Activity Relationship (QSAR) models of key toxicity
endpoints, based on data made available by the US Environmental Protection
Agency (EPA) as part of its Toxicity Evaluation Software Toolkit (T.E.S.T.).
The toxicity prediction models were built with the Auto-Modeller module of the newly
launched StarDrop 5 and are available to all StarDrop users free-of-charge.
To
find out more and download the models please visit Optibrium's on-line
community at
http://www.optibrium.com/community.
Whether compounds are intended as drugs, cosmetics,
agrochemicals or for other industrial applications, it is essential to
understand their potential to cause toxic effects. Understanding this can allow
scientists to prioritise chemical structures for further research or identify
the most appropriate downstream experiments to confirm their safety. However,
the ability to predict toxicities in compounds can be extremely challenging.
Models have a high degree of uncertainty in the
predictions they make due to the complexity and variety of chemical and
biological mechanisms that lead to toxicities.
StarDrop, from Optibrium, is an interactive platform that
guides scientists to make decisions on the design and selection of high quality
compounds with the aim of achieving an optimal balance of properties. StarDrop provides an ideal environment for
application of toxicity models to the selection of compounds. Its probabilistic
scoring algorithm allows predictive models of toxicity to be used, while
explicitly taking into consideration the uncertainty in each prediction. This ensures that uncertain predictions are
not given undue weight, relative to other data, when prioritising compounds
that are more likely to have an appropriate balance of properties. As a result,
compounds which are more likely to be toxic are efficiently identified,
improving lead optimisation. The unique Glowing Molecule feature within
StarDrop offers an innovative visualisation that highlights regions of a
compound with a significant influence on a predicted property. As a result,
this provides a link between the predicted toxicity and the chemical mechanism
and guides users in the redesign of compounds with improved safety.
"These predictive toxicity models complement the range of
properties that can already be predicted with StarDrop's ADME QSAR module. As
they're based on public-domain data sets, we're pleased to offer them
free-of-charge to all of our users." comments Dr. Matthew Segall, CEO of
Optibrium. "Many of the toxicity prediction models developed with the use of
StarDrop are particularly relevant to potential environmental pollutants. This
illustrates the usability of StarDrop not just for drug discovery applications,
but for industrial, agrochemical or cosmetic applications."
The toxicity prediction models conform to the
Organisation for Economic Cooperation and Development (OECD) principles for
validation of QSAR models for regulatory purposes and have also been found to
perform equivalently or better than the EPA T.E.S.T. models on the same
validation sets. All models were built automatically with StarDrop's
Auto-modeller module, illustrating that the Auto-Modeller is capable of
building models that compare favourably with those created with more ‘manual'
methods. For further information please visit Optibrium's on-line community at
http://www.optibrium.com/community.
About Optibrium Ltd
Optibrium (
www.optibrium.com)
is dedicated to providing software to guide decisions involving complex,
uncertain data in an intuitive way. Based in Cambridge, UK, Optibrium has a
global customer base ranging from top-ten pharmaceutical companies to small
biotechs and academic groups. Our mission is to continue to develop new
technologies that will optimise project strategy, reduce wasted molecules and
experiments, shorten timelines and improve the quality of candidate compounds
for our clients. Optibrium's primary product, StarDrop, is focused on the drug
discovery industry, helping guide scientists to make decisions in the design
and selection of high quality drug candidates. Visit the online community at
http://www.optibrium.com/community/
for further discussions on improving the productivity of drug discovery.
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