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Optibrium and
Lhasa seek to bring better toxicity prediction to chemists’ desktops
02-18-2013
EDIT CONNECT
SHARING OPTIONS:
CAMBRIDGE and LEEDS, U.K.—Optibrium
Ltd. and Lhasa Ltd., providers of software for compound design, selection and
property prediction, have announced a technology collaboration
agreement under which Lhasa's Derek Nexus platform for knowledge-based prediction of compound
toxicity will be integrated as an optional plug-in module
for Optibrium's
StarDrop software, which guides the design and selection of high quality
compounds in drug discovery.
The combination of these technologies will, the company's say, "enable
chemists to intuitively balance the reduction of toxicity risk with the
other
requirements for a successful, safe and efficacious drug in hit-to-lead and
lead optimization. An easy-to-use reporting feature will facilitate
collaboration between chemists and expert toxicologists to interpret and
understand the relevance of a potential liability, enabling effective, early
decision-making regarding the prioritization of chemistries early in the drug
discovery process."
Toxicity of drug candidates is a major cause of
expensive, late-stage failure in preclinical and clinical development, the company's note, and
Lhasa's
Derek Nexus technology uses data from published and donated, unpublished
sources, including a collaboration agreement with the U.S. Food and Drug
Administration, to identify structure-toxicity relationships
and alert
scientists to the potential for compounds to cause toxicity.
"Scientists are
under
unprecedented pressure to increase efficiency through compound design and
selection," noted David Watson, CEO of Lhasa. "We are excited by this
collaboration,
which presents scientists with high-level toxicity predictions at an early
stage in compound development, in an interface that supports
their workflow and
enables effective decision-making."
For its part, Optibrium's StarDrop software
platform is designed to
intuitively guide decisions on the design and selection of compounds with a high chance of
success against a drug discovery
project's objectives. StarDrop's
probabilistic scoring approach to multi-parameter optimisation is said to be "unique" and to allow predicted
and
experimental data to be given appropriate weights when balancing the many
requirements for a high-quality lead or candidate compound. These include
potency against the therapeutic targets, selectivity against off-targets, and
appropriate absorption, distribution, metabolism, elimination and
toxicity
(ADMET) properties.
"Prediction of toxicity is a key requirement for our users and a major
challenge for the industry. We are very happy to be working with the leading
experts in the field of knowledge-based toxicity prediction to bring
this
state-of-the art technology to our users' desktops," said Matthew Segall, CEO of Optibrium. "In addition to this new
agreement with Lhasa, our
ongoing collaborations with Cresset and Digital
Chemistry demonstrate our commitment to provide access to the best
computational methods through our user-friendly StarDrop environment. We
continue to explore new collaborations with leading groups to further this
goal."
The new Derek Nexus module in StarDrop will
provide chemists with a prediction of the
likelihood of a compound causing
toxicity in more than 40 endpoints, including mutagenicity, hepatotoxicity and
cardiotoxicity.
Furthermore, the region of a compound triggering an alert will
be highlighted using StarDrop's Glowing Molecule
visualization, helping to
guide the redesign of compounds to avoid the potential toxic liability. StarDrop's interactive design capabilities and Glowing
Molecule visualization
guide the exploration of strategies to redesign compounds and improve their
overall balance of properties. Combined with
interactive chemical space
visualization, R-group analysis and data analysis, the companies say, StarDrop provides a
comprehensive platform for the
design and selection of compounds, supported by
additional plug-in modules providing: ADME QSAR models; prediction of P450
metabolism; robust
generation and validation of QSAR models; 3D structure-activity
relationships using Cresset's Field technology; and rapid exploration of
virtual
chemistry using medicinal chemistry transformations, precedented
bioisostere replacements and virtual library enumeration.
The new Derek Nexus module for StarDrop will be
available later this year.
SOURCE: Lhasa/Optibrium news release Code: E02151301 Back |
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