ChEMBL plug-in for StarDrop
ChEMBL is probably the foremost manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic…
CDD Vault Access from StarDrop
Version This script is for the latest version of StarDrop for either Windows or Mac. To find out which version you have…
AtlasCBS script for StarDrop
This AtlasCBS script, created by Dr Cele Abad-Zapatero of the University of Illinois at Chicago and Alvaro Cortes from the University of Alcala de Henares…
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…
2D structure alignment
Using the 2D structure alignment tool in StarDrop, define a substructure to perform a rigid alignment of molecules in the data set.
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…
Matched series analysis
The objective in this worked example is to identify new derivatives that are likely to improve activity at their target, given the SAR already generated on a project.
Aquatic toxicity
Evaluate aquatic toxicity with StarDrop Aquatic Toxicity model.
PAINS Filters
Baell and Holloway published a set of substructure filters for removal of what they termed “Pan Assay Interference Compounds (PAINS)” from…
Heat maps in StarDrop
In StarDrop you can display heat maps for the properties contributing to an MPO score. We’ve extended this capability by…
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…
Inspyra matched series analysis
Explore ways to use the Inspyra Panel, in combination with Matched Series Analysis (MSA).
Exploring optimisation strategies with Inspyra
This worked example uses Inspyra™ to interactively explore optimisation strategies to achieve a selective inhibitor of DPP-4 with appropriate physicochemical properties.
SpotRM plug-in for StarDrop
This script enables you to search SpotRM to identify the structural features of your molecules that might lead to the formation of…
Matched pairs neighbourhood analysis
This short video gives an introduction to the Matched Pairs Neighbourhood tool in StarDrop’s Card View. If you are interested…
Reaction-based library enumeration
In this example, we are going to use the reaction-based library enumeration feature in StarDrop’s Nova module to generate a library of virtual compounds. This will be based on pre-defined sets of reagents that will be used to generate products using well-known reactions.
Ligand-based drug design using Surflex eSim 3D
This worked example uses StarDrop’s Surflex eSim3D module to assess a small library of compounds for their similarity to known Heat Shock Protein 90 (HSP90) ligands. ideo archive.
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.
Automatic generation of new compound ideas
During this example we will consider three compounds from a lead series which we would like to try to evolve into a candidate. The compound has a good profile of ADME properties but insufficient inhibition of the target, the Serotonin transporter. In this example we will use StarDrop’s Nova module to generate new ideas for compounds to improve the potency while maintaining the balance of other properties.
