Hit list triage
In this example, Card View is applied to analyse the results from a kinase project in which a large screening…
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…
Compound prioritisation and selection
In this demo we’re going to take a look at how StarDrop can guide the prioritisation and selections of compounds using a combination of in vitro and in silico data.
Number of aromatic rings
Improve compound characterisation with StarDrop’s Number of Aromatic Rings tool. Download now for precise ring counting and structural analysis
Number of carbons
These two models calculates the number of sp3 carbons and the total number of carbons compound. These are available to…
Gaussian processes for classification: QSAR modeling of ADMET and target activity
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
Heavy atom count
Determine heavy atom count effortlessly with StarDrop Heavy Atom Count tool. Download now for precise molecular analysis and property estimation.
Exact mass calculator
This model calculates the “exact mass” of a molecule based upon the masses of the most abundant isotopes of its…
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…
ADMET property prediction: The state of the art and current challenges
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…
Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility
Summary In this study, our researchers combined an automatic model generation process for building QSAR models with the Gaussian Processes…