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ACD/Labs Announces Technology Modernization of its Molecular Property Calculators on the Percepta Platform

Predict molecular properties from structure, name, or SMILES string

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ACD/Labs, an informatics company that is celebrating 25 years of providing chemical and analytical knowledge management solutions for R&D, announced the launch of a web-based application—Percepta Portal. The Portal offers ACD/Labs’ industry leading molecular property calculators and predictors in a modern technological environment.

R&D scientists in major Pharma, Agrochemicals, and many other industries have been using ACD/Labs’ molecular property calculators for more than two decades—actively benefiting from the machine learning capabilities that allow them to further improve accuracy and relevance to proprietary chemical space. Increased demand for greater flexibility within corporate distributed multi-user environments and the need to improve the support for non-Windows based operating systems led to this new development direction.

Percepta Portal delivers on the demands of modern life sciences informatics tools with a scalable, enterprise level, server-client architecture, providing:

• Improved speed and enhanced performance—Portal architecture allows scientists to take advantage of the power of parallel computing to process large amounts of data in real time.
• Ease of IT support and maintenance—ACD/Labs’ portfolio of PhysChem/ADME/Tox predictors are conveniently installed, maintained, and updated in a single location
• Unprecedented integration flexibility—a portfolio of integration plugins and custom APIs allow the use of ACD/Labs’ molecular property calculators with third-party data processing and analysis platforms (e.g., Pipeline Pilot and KNIME), as well as seamless integration with in-house IT environments

Head of Percepta development, Andrius Sazonovas explains, “ACD/Labs introduced their first PhysChem property calculator (LogP) in 1994 and added models for additional molecular descriptors (like pKa, logD, ADME, and toxicity) over the years. Continual improvements in accuracy and expansion of chemical space coverage have helped our customers, but the IT demands of the modern day lab, and the reality that Linux is a de-facto industry standard when it comes to large enterprise level systems, demanded an overhaul of these tools from a technological perspective. We have enjoyed very positive feedback from early users of the Portal.”

“Innovation in R&D relies on a symbiosis between in silico investigations and laboratory experiments,” says Andrew Anderson, VP of Innovation and Informatics Strategy, ACD/Labs. “Not only do our tools need to meet the scientific demands of our customers, their IT and technology are also evolving and we want to stay ahead of the curve. We are confident that we have met this challenge with the introduction of Percepta Portal.”