We’re often asked, “What’s the difference between QSAR and imputation models?”, so I’m going to explain how the methods differ, their advantages and disadvantages, and when each approach is applicable.
How number of users affect drug discovery software costs The number of people who need access to the platform is…
Evaluate aquatic toxicity with StarDrop Aquatic Toxicity model.
Quantitative prediction of metabolic rate for diverse chemistry is currently intractable based on structure alone. Local models of metabolic rate…
To calculate descriptors on the current data set, click the Calculate descriptors on the current dataset button within the Auto-Modeller…
A list and description of the descriptors used by the Auto-Modeller is available in Appendix 17.2 of the StarDrop Reference…
We have published several papers using the methods in the Auto-Modeller. They are: In most cases, our users apply the…
Auto-Modeller doesn’t currently detect outliers when building models, it is dependent on a user’s own judgement. The Gaussian Processes methods…
Please check with your internal I.T team with admin access to the server. They can run the followi:ng commands “/etc/init.d/StarDrop_amg…
In addition to the StarDrop Models, it is possible to create your own models from your data with the Auto-Modeller…
A Glowing Molecule represents the model result indicating the parts of the molecule that have the greatest influence on the…
In this webinar, we examine the effective use of QSAR modelling in drug discovery and discuss a variety of pain points for medicinal chemists in knowing when a model can be trusted and how to avoid common pitfalls.
This example explores the application of the Auto-Modeller module to build a QSAR model of potency against the Muscurinic Acetylcholine M5 receptor, based on public domain Ki data. The resulting model is applied to novel compound to predict their properties and visualise the SAR.
Access Shen HIA Models for robust predictions of human intestinal absorption. Improve drug development. Download now for enhanced bioavailability insights.
Blood-brain barrier (BBB) penetration is a measure of the ratio between the compound concentration in brain and blood. Good BBB…
StarDrop™ HLM Stability Models are courtesy of Alexey Zakharov of the National Cancer Institute, National Institutes of Health, who has developed models of stability in Human liver Microsomes (HLM)
Accelerate drug development with Caco-2 Model. Predict intestinal permeability for better absorption. Download now for improved pharmacokinetic predictions.
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…