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.)

Mcule Access from StarDrop

This script enables you to search the Mcule database for purchasable compounds, fetch pricing information, and start the quote ... 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

eMolecules Screening Collection

StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in ... View Download

GalaXi® Search Tool for StarDrop

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

Lipophilicity Efficiency Script for StarDrop

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

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

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

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

Google Patent and Google Scholar Plug-in for StarDrop

This script enables you to search Google Patent and/or Google Scholar for patent and literature information within ... View Download

Manifold Integration for StarDrop

Manifold, developed by PostEra, is a web-based tool that allows chemists to assess the synthetic feasibility of novel compounds and ... 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

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 ... View Download

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 into Microsoft ... View Download

Ligand Efficiency Script for StarDrop

This script provides a method for calculating Ligand Efficiency in StarDrop; a simple quantifiable metric for assessing whether a ... View Download

Chemical Identifier Resolver

This script enables the user to generate chemical identifiers (where possible) from the molecular structures in a data set using the ... View Download

AtlasCBS Script for StarDrop

This AtlasCBS script enables you to explore chemico-biological space using Ligand Efficiency Indices (LEIs) as variables. 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 results directly into StarDrop. View Download

ChEMBL Plug-in for StarDrop

This script enables you to search ChEMBL directly from StarDrop, returning the data pre-formatted and ready to use for tasks such as: View Download

Enamine Screening Collection

StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in ... View Download

MolPort Screening Collection

StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in ... View Download

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 ... 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

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 ... 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

Phenaris Transporter Models

This script provides the ability to run Phenaris’ transporter models and return the results directly into StarDrop. To use this tool, ... View Download

MMV Antimalarial Scoring Profile

The property criteria below and in the accompanying MMV Antimalarial Scoring Profiles were developed in collaboration with Medicines ... 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

PAINS Model

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

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 ... 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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