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.)
Manifold Integration for StarDrop
Overview Manifold, developed by PostEra, is a web-based tool that allows chemists to assess the synthetic feasibility of novel ... 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
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
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
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
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
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
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
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
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. The installer file and ... 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
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
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
Lipophilicity Efficiency
This script provides a method for calculating Lipophilicity Efficiency; a simple metric for considering how much of the ligand's ... 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
QSARSetBuilder
This script was developed by Travis Hesketh as part of an undergraduate industrial placement. It explores combinations of assay data ... 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
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
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
Ocura
This free and easy-to-use Windows® and macOS® desktop application is specifically designed for scientists who want a simple way to ... 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
Descriptor Calculator
This protocol provides an example of a Pipeline Pilot script which can be directly accessed from within StarDrop. StarDrop provides ... 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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