Matched molecular pair analysis
This short video gives an introduction to the Matched Molecular Pair Analysis tool in StarDrop and how you can interact…
Activity neighbourhoods
This short video gives an introduction to the Activity Neighbourhood analysis tool in StarDrop’s Card View.
Human volume of distribution models
The volume of distribution (VDss) is an in vivo pharmacokinetic parameter representing the hypothetical volume into which the dose of drug would…
Shen BBB models
Blood-brain barrier (BBB) penetration is a measure of the ratio between the compound concentration in brain and blood. Good BBB…
P-gp Transporter models
P-glycoprotein (P-gp) is an ATP driven efflux pump encoded by the MDR1 gene, capable of transporting a wide spectrum of…
Caco-2 Model
Accelerate drug development with Caco-2 Model. Predict intestinal permeability for better absorption. Download now for improved pharmacokinetic predictions.
Number of aromatic rings
Improve compound characterisation with StarDrop’s Number of Aromatic Rings tool. Download now for precise ring counting and structural analysis
Introduction to the Metabolism module
The Metabolism module enables you to accurately predict the major metabolic routes, sites, products and lability of Phase I and…
AutoDock Models for the StarDrop Pose Generation Interface (PGI)
From the manuscript “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design”, Miguel García-Ortegón, Sergio Bacallado, et al¹ have developed…
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.
3D virtual screening with Surflex eSim3D
When exploring chemistry space around a known hit or lead, you can use 3D virtual screening to identify new compounds…
Quantitative estimate of Drug-likeness in StarDrop
In the article, Bickerton et al. (2012) “The Chemical Beauty of Drugs” Nature Chemistry 4, 90–98, the authors proposed a measure of ‘drug-likeness’, the Quantitative…
Redesign to reduce drug toxicity risk
In this demo we look at how it’s possible to use the Derek Nexus module with StarDrop to guide the design of…
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…
MolPort screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. MolPort’s commercially available screening…
PAINS Filters
Baell and Holloway published a set of substructure filters for removal of what they termed “Pan Assay Interference Compounds (PAINS)” from…
Python custom model code for StarDrop
This example code shows how to write a custom model using Python. This example can be used to make in-house…
Enamine screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. Enamine’s commercially available screening…
Chemical identifier resolver
This script enables the user to generate chemical identifiers (where possible) from the molecular structures in a data set using…