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ACD/Labs Blog

Bara Townsend
Predicting pKa isn’t just computational, it’s about understanding chemical behavior. Learn about the science behind pKa, how different pKa predictors work, and how ACD/Labs’ tools help chemists and regulators anticipate molecular behavior before synthesis or testing begins.

Sherry Myles
This document provides an overview of the ACD/pKa Classic prediction model and a review of improvements in prediction accuracy including highlights of collaborative projects using proprietary customer data, with excellent results.

Bara Townsend
As drug discovery expands beyond traditional boundaries, complex small molecules like PROTACs challenge old rules. Discover how ACD/Labs' predictive platforms help scientists design bioavailable, scalable drugs in the evolving ‘bRo5’ space with precision and confidence.

Sherry Myles
Version 2024 of Percepta delivers substantial expansions to the training sets and algorithms, improving prediction accuracy for pKa and logP calculators, and a range of ADME and toxicity endpoints. This update also increases coverage of chemical space occupied by new therapeutic modalities such as proteolysis targeting chimeras (PROTACs). Bracknell, UK (September 30, 2024)—ACD/Labs, an informatics...

Sherry Myles
The push for greater productivity and accelerated R&D has led to wider adoption of predictive tools in the lab. Watch the recordings from our short webinar series where experts in the field discuss how to apply ionization and NMR spectral prediction to support confident decision-making and extend their use in today’s digital world.

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...