Predicting pKa using a combination of quantum mechanical and machine learning methods
This study aimed to create a model for predicting pKa using a semi-empirical quantum mechanics (QM) approach combined with machine learning (ML).
Addressing toxicity risk in multi-parameter optimisation
In this example we will illustrate how knowledge-based predictions of toxicity can be used within a MPO environment to guide the selection and design of compounds with a good balance of properties and reduced risk of toxicity.
Guiding selection and design in hit-to-lead
The objective in this example is to identify one or more high quality chemistries for progression to detailed in vitro…
Do the ADME models get updated when new data is available?
The models are retrained on an ad hoc basis. The models we provide are intended to cover as much of…
The arrow of pKa calculations is greyed out. How can I run the pKa models?
For the pKa models, the arrow is greyed out until you select some rows in your dataset. The pKa calculations…
How do I find the uncertainty for each ADME QSAR model prediction?
Every model prediction is associated with an estimate of its confidence. You can see these by clicking on the ‘show…
How can we use our in-house data to make predictions?
All of the models in StarDrop’s ADME QSAR module are rigorously validated using external, independent test sets. You can find…
For QSAR models, why is the 2C9 pKi a continuous model but 2D6 is categorical?
This is due to a difference in data quality. The CYP2D6 model is categorical due to an uneven distribution in…
Heavy atom count
Determine heavy atom count effortlessly with StarDrop Heavy Atom Count tool. Download now for precise molecular analysis and property estimation.
Topological Polar Surface Area – Including S and P
In J. Med. Chem., 2000, 43 (20), pp 3714–3717, Ertl et al. propose the calculation of two polar surface area values, the first reports the PSA…
Exact mass calculator
This model calculates the “exact mass” of a molecule based upon the masses of the most abundant isotopes of its…
Do the ADME models learn from our data?
No, StarDrop’s ADME QSAR model will not learn from your data. However, if you want to build ADME models based…