Imputation of sensory properties using deep learning – ACS Spring 22
Presentation slides on the imputation of sensory properties. Dmitriy Chekmarev (IFF) and Samar Mahmoud (Optibrium) gave this talk on 20 March 2022 at the ACS National Meeting and Exposition, USA
Presentation Overview
We demonstrate how Augmented Chemistry®, a unique deep learning method, can learn from higher throughput data together with limited panel data to provide high-quality imputations for sensory properties.
• Find novel active compounds with 3D virtual screening against known actives.
• Demonstrate the imputation of sparse physicochemical and sensory data
• Compare the results with conventional quantitative structure-activity relationship (QSAR) methods
• Present robust uncertainty estimates generated by the imputation model. Highlight the most accurate predictions to guide decision making
• Show that imputation more accurately predicts activity cliffs, where small changes in compound structure result in large changes in sensory properties.
You can download the presentation slides as a PDF
INTERESTED IN AI FOR DRUG DISCOVERY?
Discover Cerella™
Cerella™ is a unique artificial intelligence platform which supports medicinal chemists and other discovery scientists. It escalates success rates and advances small molecule drug discovery, from working with early hits to nominating preclinical candidates.
Cerella’s AI platform is proven to overcome limitations in drug discovery data, confidently delivering results and seamlessly integrating with your med chem software platforms.