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ACDLabs
Calculation of solution-state NMR parameters, including chemical shift values and scalar coupling constants, is often a crucial step for unambiguous structure assignment. Data-driven (sometimes called empirical) methods leverage databases of known parameter values to estimate parameters for unknown or novel molecules. This is in contrast to popular ab initio techniques that use detailed quantum computational chemistry...

ACDLabs
Here, we propose a procedure that relies on the comparison of a compound’s predicted KOW, octanol–air partition ratio KOA, and biotransformation half-life HLB with three threshold values, below which elimination is judged to be sufficiently rapid to prevent bioaccumulation. Software on the Percepta Platform was used in the prediction of physicochemical properties.

ACDLabs
Toronto, CANADA (Nov. 1, 2021)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced the much-anticipated release of the first commercial browser-based NMR processing software, Spectrus JS. Announced in March 2021, Spectrus JS brings NMR processing tools users know and love from the desktop to the browser. Users can securely process...

ACDLabs
Thought-leadership commentaries from members of the big data ecosystem. “It’s important to understand that data science and domain-specific science will likely have to make adjustments for accommodating the other to ultimately reap the full benefit of generating human-interpretable knowledge outputs.” Graham McGibbon, ACD/Labs

ACDLabs
Biopharmaceuticals have boomed in recent years, with innovative researchers transforming complex biomolecules into effective therapeutics. Unfortunately, many of the common applications used by scientists do not meet the needs of this rapidly expanding R&D sector. Researchers need a chemically intelligent platform that understands the structure and properties of biochemical molecules. A vendor-neutral informatics environment will...

Sherry Myles
See the new and improved features included in v2021.1 of ACD/Labs state-of-the-art NMR data processing and interpretation tools. Features highlighted in this webinar include new and expanded metrics for structure verification, tools for handling NMR data of rotamers, tools for measuring and fitting residual dipolar couplings and more.