Downloads

In this section, we provide free add-ons for StarDrop which include models that our users have developed and scripts that bring additional functionality (such as running proprietary or third party models, interacting with Pipeline Pilot, etc.)

You can also download Ocura from this section. You are free to choose and download anything if it is of interest to you.

It’s currently only possible for the Optibrium team to submit content to this section but if you have anything you’d like to make available for other users then let us know and we’ll help you get it up here (and make sure you get the credit for it!).

GalaXi® Search Tool

The GalaXi® Search Tool is an add-on to StarDrop which searches the WuXi GalaXi® space for compounds that are similar to a query ... View Download

MMV Antimalarial Scoring Profile

This scoring profile was developed in collaboration with James Duffy of Medicines for Malaria Ventures (MMV) and represents their ... View Download

REAL Space Search Tool

The REAL Space Search Tool is an add-on to StarDrop which searches the Enamine REAL space for compounds that are similar to a query ... View Download

ChEMBL Plug-in for StarDrop

ChEMBL is probably the foremost manually curated database of bioactive molecules with drug-like properties. It brings together ... View Download

ICSYNTH light Plug-in for StarDrop

This script enables you to access ICSYNTH light to evaluate possible synthetic pathways for new molecules designed in StarDrop’s ... View Download

A Novel Scoring Profile for the Design of Antibacterials Active Against Gram-Negative Bacteria

In the poster “A Novel Scoring Profile for the Design of Antibacterials Active Against Gram-Negative Bacteria” by Bailey Montefiore, ... View Download

Enamine Plug-in for StarDrop

This script enables you to search EnamineStore, a database of commercially available compounds. This will return details about the ... View Download

Flavour and Fragrance Models: Skin Absorption Modelling

Fragrance materials are widely used in cosmetics and other consumer products. The safety assessment of these ingredients includes skin ... View Download

Flavour and Fragrance Models: Leffingwell Odour Threshold

To be smelt a compound has to have a low enough vapour pressure to be in the gaseous state and have sufficient affinity/efficacy at ... View Download

Flavour and Fragrance Models: Kovats Indices

Odour type is an important property for the Flavour industry. It has been observed that compounds with a similar volatility may have ... View Download

QSARSetBuilder

This script was developed by Travis Hesketh as part of an undergraduate industrial placement. It explores combinations of assay data ... View Download

PAINS Model

Baell and Holloway published a set of substructure filters for removal of what they termed “Pan Assay Interference Compounds (PAINS)” ... View Download

Find Similar Compounds in PubChem, ChEMBL or the PDB

This script provides the ability to search PubChem, ChEMBL or the PDB for similar compounds. The installer file and instructions for ... View Download

CDD Vault Access from StarDrop

This script provides the ability to connect directly to CDD Vault, run saved searches against projects of your choice and return the ... View Download

eMolecules Plug-in for StarDrop

This script enables you to search the commercial compound vendor lists aggregated by eMolecules. This allows searching of compounds ... View Download

ScienceCloud Access from StarDrop

This script provides the ability to connect directly to ScienceCloud, download data from libraries or saved queries of your choice and ... View Download

MolPort Plug-in for StarDrop

This script enables you to search the commercial compound vendor lists aggregated by MolPort. This allows searching of compounds from ... View Download

AtlasCBS

This AtlasCBS script, created by Dr Cele Abad-Zapatero of the University of Illinois at Chicago and Alvaro Cortes from the University ... View Download

IUPAC Names

This script provides a method for generating IUPAC names (where possible) from the structures in a data set using the web services ... View Download

InChI Keys

This script provides a method for generating InChI Keys (where possible) from the structures in a data set using the web services ... View Download

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 ... View Download

Shen BBB Models

Blood-brain barrier (BBB) penetration is a measure of the ratio between the compound concentration in brain and blood. Good BBB ... View Download

Shen HIA Models

Human Intestinal Absorption (HIA) is a measure of the fraction of orally dosed compound that enters the bloodstream in the hepatic ... View Download

PAINS Filters

Baell and Holloway published a set of substructure filters for removal of what they termed “Pan Assay Interference Compounds (PAINS)” ... View Download

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 ... View Download

HLM Stability Models

Alexey Zakharov of the National Cancer Institute, National Institutes of Health has developed models of stability in Human liver ... View Download

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 chemical ... View Download

Caco-2 Model

Permeability across monolayers of the Caco-2 line of human epithelial colorectal adenocarcinoma cells  is a common in vitro model used ... View Download

Additional StarDrop Physchem Property Models

We've built and validated QSAR models of seven physicochemical property endpoints, based on data made available by the US Environmental View Download

Number of Carbons

These two models calculates the number of sp3 carbons and the total number of carbons compound. These are available to enable the ... View Download

Number of Aromatic Rings

This calculates the number of aromatic rings in a compound. This has been proposed by Ritchie and Macdonald as a characteristic that is View Download

Lipophilicity Efficiency

This script provides a method for calculating Lipophilicity Efficiency; a simple metric for considering how much of the ligand's ... View Download

StarDrop Toxicity Models

We've built and validated QSAR models of seven key toxicity endpoints, based on data made available by the US Environmental Protection ... View Download

Exact Mass Calculator

This calculates the "exact mass" of a molecule based upon the masses of the most abundant isotopes of its substituent atoms. As such, ... View Download

Heavy Atom Count

This "model" provides a count of the number of heavy atoms (i.e. not hydrogen) in a molecule. While labelled "model" this calculation ... View Download

Ocura

This free and easy-to-use Windows® and macOS® desktop application is specifically designed for scientists who want a simple way to load View Download

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 ... View Download

Aquatic Toxicity

This model predicts aquatic toxicity of a compound against Tetrahymena pyriformis expressed as pIGC50 (=-log IGC50). Built using the ... View Download

HTS Promiscuity Alerts

This model is based upon the following work published by Pearce et al. Pearce BC, Sofia MJ, Good AC, Drexler DM, Stock DA. An empirical View Download

IP Scoring Profile

Lorem ipsum dolor sit amet, consectetur adipisicing elit, sed do eiusmod tempor incididunt ut labore et dolore magna aliqua. Ut enim ad View Download

Export to Excel

The Export to Excel script provides a quick and easy way to transfer the contents of a data set straight into Microsoft® Excel®. The ... View Download

Ligand Efficiency

This script provides a method for calculating Ligand Efficiency; a simple metric for assessing whether a ligand derives its potency ... View Download

StarDrop Models in Pipeline Pilot

This example Pipeline Protocol demonstrates how to directly access a StarDrop model server and calculate predictions using StarDrop's ... View Download

Descriptor Calculator

This protocol provides an example of a Pipeline Pilot script which can be directly accessed from within StarDrop. StarDrop provides the View Download

Custom Model Code

This example code shows how to write a custom model using Python. This example can be used to make in-house or third party models ... View Download

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