Ligand Efficiency script for StarDrop
This script provides a method for calculating Ligand Efficiency in StarDrop; a simple quantifiable metric for assessing whether a ligand derives…
Export to Excel StarDrop script
The Export to Excel script provides a quick and easy way to transfer the contents of a data set straight…
Find Similar Compounds in PubChem, ChEMBL or the PDB script for StarDrop
This script provides the ability to search PubChem, ChEMBL or the PDB for similar compounds in StarDrop. Version This integration is available to use with the latest…
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.
How to be a great drug discovery chemist
Watch our panel of experts as they discuss tactics to achieve success in your medicinal chemistry projects, experiences they’ve had and advice they would give. Learn about the key challenges today’s drug hunter needs to overcome, the skills it takes to gain success across pharma and biotech, and what the future may hold for this industry.
Augmenting Inspiration with generative chemistry
Out now in International Biopharmaceutical Industry, Optibrium’s CEO, Dr Matt Segall introduces the concept of augmented intelligence. He explains how to use dynamic…
Aquatic toxicity
Evaluate aquatic toxicity with StarDrop Aquatic Toxicity model.
Predicting regioselectivity of cytosolic SULT metabolism for drugs
This paper describes a model to predict whether a particular site on a molecule will be metabolised by cytosolic sulfotransferase enzymes (SULTs).
Integrated prediction of Phase I and II metabolism
Watch Optibrium CEO Matt Segall and Principal Scientist Mario Öeren as they explore groundbreaking new quantum mechanics and machine learning models which go beyond P450s and provide insights on a broad range of enzymes involved in drug metabolism.
PAINS Filters
Baell and Holloway published a set of substructure filters for removal of what they termed “Pan Assay Interference Compounds (PAINS)” from…
Predicting reactivity to drug metabolism: beyond CYPs
Introduction Predicting sites of metabolism (SoM) enable chemists to be more efficient in optimising the structure of new chemical entities…
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…
Do we need to use StarDrop to access Cerella?
Cerella can integrate with discovery workflows via a REST API, making adoption easy. Cerella can also be accessed from within…