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ACD/Labs Blog

Sherry Myles
In this episode, ACD/Labs Senior Director of Technical and Scientific Services, Karim Kassam joins hosts Jesse and Bally to dive deeper into the importance of ionization. He gives us some insight into the tools available to help accurately predict pKa along with some hints and tips to help improve accuracy in predictions. Read more about...

Sherry Myles
ACD/Labs Percepta pKa predictions have been the industry standard for 25 years. The algorithm is continually improved. In this presentation, Kiril Lanevskij discusses collaborations with pharma and chemical companies that have helped enhance the algorithm. In particular, he shares the inclusion of data in the v2023 release which incorporated 3500 molecules, expanding the training set...

Sherry Myles
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...

Sherry Myles
Rebroadcast of an episode from season 2 on the use of AI in chemistry. Happy holidays! Computational chemistry tools are becoming more powerful every day. Machine learning, artificial intelligence, big data… what does it all mean and how does it apply to the chemistry lab? Season 2 of the Analytical Wavelength explores how predictive technology...

Sherry Myles
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...

Sherry Myles
Developing safe medicines is hard work. Researchers must rigorously assess every drug candidate molecule to ensure it does not harm patients. Cardiotoxicity – toxicity to the heart – is one of the factors that scientists consider. Members of the ACD/Labs team, Kiril Lanevskij, Remigijus Didziapetris, and Andrius Sazonovas recently published a paper on the subject...

Sherry Myles
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,...

Sherry Myles
The release expands format agnostic capabilities and provides dedicated tools to help scientists make faster decisions with assembled multi-technique analytical data, and delivers new functionality for NMR spectroscopists and mass spectrometrists. Toronto, CANADA (November 22, 2022)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced the release of version 2022...