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Over 2.5 million users have downloaded ChemSketch Freeware, the academic chemical drawing software from ACD/Labs Toronto, CANADA (April 9, 2024)—ACD/Labs, an informatics company that develops and commercializes software in support of digitalized R&D, today announced that ChemSketch Freeware has been downloaded by over 2.5 million users worldwide. This free version of ChemSketch, intended for academic...

The prevalence of ionizable compounds in pharmaceuticals makes pKa an important physicochemical property to consider in drug discovery and development. In this presentation, Andrew Anderson highlights the need for accurate predictive models, particularly with the ever-increasing interest in incorporating generative AI models in pharmaceutical R&D and digital twin simulation of physical entities. Walk through the...

Sonnenschein et al. investigated the fungus Pseudoalteromonas piscicida S2040 to yield pseudochelin A - a new siderophore containing a 4,5-dihydroimidazole moiety. This challenging structure containing eight heteroatoms (three atoms of nitrogen and fife atoms of oxygen) was elucidated by Structure Elucidator fully automatically in 1.5 seconds.

This release expands structure characterization functionality for scientists, improves analytical data management and assembly across analytical techniques and data formats, and further supports proliferation of data from the Spectrus platform to third party data science applications. Toronto, CANADA (September 12, 2023)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced...

The NuBBE database (NuBBEDB) has been expanded to include predicted NMR data from ACD/Labs in support of research for the development of new drugs from natural products, and sustainability of Brazilian biodiversity. Toronto, CANADA (August 14, 2017)— ACD/Labs, an informatics company that develops and commercializes solutions in support of chemical and pharmaceutical R&D, is delighted...

Implementation of ACD/Spectrus as an analytical data management system helps researchers and students streamline NMR and MS data processing, interpretation, collaboration, and training Toronto, CANADA (June 12, 2018) — ACD/Labs, an informatics company that develops and commercializes solutions in support of R&D, today announced that the Friedrich-Schiller-Universität Jena (FSUJ), a prominent German academic institution, selected...

Wan et al isolated and identified three highly modified and biogenetically related diterpenoids including Pepluacetal (molecular formula C22H32O4), which has a novel unprecedented fused-ring skeleton containing cyclopentane and cyclobutane rings which rarely occur in natural compounds.

ACD/Labs will combine their expertise in chemical information management with the knowledge and expertise of ELSIE consortium members to create a searchable knowledge repository of pre‑competitive data. Philadelphia, USA (March 20, 2023)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced a collaboration with the Extractables and Leachables Safety Information...

The decades-long collaboration will now deliver searchable reference data from the most current versions of NMR predictors and physicochemical property predictors with the addition of predicted ADME and toxicity data. Toronto, CANADA (Dec 7, 2022)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced a new multi-year collaboration with CAS,...

Kim and coworkers isolated a new neolignan, piperkadsin C, and elucidated its structure. However, the structure was revised by the same group in their next article. Structure Elucidator Suite was used to confirm the proposed structure #2, molecular formula C20H20O6.