HSQC Spectra Simulation and Matching for Molecular Identification
In the pursuit of improved compound identification and database search tasks, this study explores heteronuclear single quantum coherence (HSQC) spectra simulation and matching methodologies. HSQC spectra serve as unique molecular fingerprints, enabling a valuable balance of data collection time and information richness. We conducted a comprehensive evaluation of the following four HSQC simulation techniques: ACD/Labs...
Toxicity of Minoxidil—Comprehensive in Silico Prediction of Main Toxicity Endpoints: Acute Toxicity, Irritation of Skin and Eye, Genetic Toxicity, Health Effect, Cardiotoxicity and Endocrine System Disruption
This article focusses on elucidating the toxicological profile of minoxidil, a widely used pharmacological agent for alopecia, through the application of in silico methods using Tox Suite.
Taking Charge of Drug Discovery: Understanding the Impact of Ionization in R&D
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...
Digital Reference Materials: Revolutionizing the Way NMR Analysis is Done
MilliporeSigma are using ACD/Labs’ trusted NMR predictions to make analysis with their industry-leading library of reference materials more efficient and sustainable than ever. In this presentation, Albert Farré-Pérez gives an inside look at this digital transformation resulting in their new online platform ChemisTwin. See it in action and discover how it leverages NMR prediction alongside...
How to Make the Most of Your NMR Predictions
Whether you’re predicting a single spectrum or automating entire analytical workflows, NMR predictions tools can only help if you if the results are informative and trustworthy. In this presentation, Dimitris, Karim, and Jakki discuss how you can maximize confidence in your NMR predictions and applications to extract their full value. Explore the different algorithms and...
Collaborations & Developments that Bring You Industry-Leading Predictive pKa
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...
Accounting for Ionization in the Increasingly Digital R&D Paradigm
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...
ACD/Labs Launches a New Era of Analytical Knowledge Management in Support of Digital Transformation at Pittcon 2024
Cloud-enabled Spectrus Manager JS—the next application in the Spectrus JS family—will help R&D organizations enable analytical data access to all scientists. Multi-technique, vendor agnostic data, uniformly assembled with chemical context, is now broadly accessible to scientists for decision-support and suitable for machine access (AI/ML applications). San Diego, CA (February 26, 2024)—ACD/Labs, an informatics company that...
The Digital Revolution of MilliporeSigma’s Reference Materials
MilliporeSigma’s new online digital reference platform, Chemistwin® is a trail blazing digital tool to accelerate workflows in the analytical laboratory. In this episode, ChemisTwin® Project Lead Coralie Leonard and R&D Scientist Albert Farre Perez join hosts Sarah and Bally to dive deeper into the driving factors of MilliporeSigma’s reference material business transformation process. They also give...