Collaboration enables pharma and biotech companies to use software in conjunction with Adme and Herg knowledgebases to design in silico models that will improve the lead optimisation process
Bio-Rad Laboratories has announced a collaboration to use its KnowItAll Adme/Tox software in conjunction with knowledge database solutions from Aureus Pharma to create an optimal combination of tools for model building and property prediction of potentially viable drug candidates.
Building predictive models to evaluate Adme/Tox properties is an important tool to enhance productivity in drug discovery.
Though this unique collaboration, pharma and biotech companies can successfully use software from Bio-Rad in conjunction with Adme and Herg knowledgebases from Aureus to design in silico models that will improve the lead optimisation process.
These tools can be applied to a range of biological properties of importance in preclinical research, such as CYP inhibition, Herg inhibition, and others.
A third collaborator, longtime Bio-Rad partner Equbits, contributes to the solution with its Foresight Adme Tox Edition software.
Foresight software is used to analyse the structure activity relationships of the molecules in the Aureus databases, and correlate SAR to properties.
The Foresight software then builds a prediction model, which is used within the KnowItAll environment.
Bio-Rad's KnowItAll informatics system for in-silico Adme/Tox and drug discovery lead optimisation offers a complete suite of tools for the computer-based prediction of a potential drug's Adme/Tox profile, including the one of the largest collections of global predictive models, applications to build local predictive models, experimental Adme/Tox data, and integrated tools for chemical structure handling, data management, and reporting.
By combining the use of this system with Aureus Pharma's Aurscope knowledge databases and the Aurquest web-based system, researchers can rapidly access accurate data and build efficient models with different methods.
Gregory Banik, general manager of Bio-Rad's Informatics Division remarked, "We are very pleased to partner with Aureus Pharma, whose carefully analysed and highly valuable knowledge database collections are a perfect complement to Bio-Rad's Adme/Tox systems.
"Through a combination of state of these state-of-the art tools - the Equbits Foresight SVM model building program, the high-quality reference data from Aureus, and the award-winning KnowItAll cheminformatics platform with its advanced data management and data mining tools - scientists can fully assess and optimise the Adme/Tox and pharmacological profiles of their lead series with ease".
Mary Donlan, Areus Pharma's director of marketing and sales, stated: "Using Aureus's knowledgebase in conjunction with Bio-Rad's KnowItAll tool set offers a new direction for researchers involved with in silico research.
"By taking advantage of this powerful combination of solutions, researchers can more easily reach their goals for improved R and D productivity".
In silico Adme/Tox.
Within drug discovery, most failed compounds have problems associated with their absorption, distribution, metabolism, excretion, or toxicity (Adme/Tox) profile.
Virtual, or in silico Adme/Tox prediction is used to evaluate the Adme/Tox profile of a compound, even before it is synthesised, in order to eliminate poor drug candidates early on in the drug discovery cycle.
