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mcule database

  • Screen in-house and purchase the best virtual hits by just a few clicks
  • Expand your in-house library with unique and diverse compounds
  • High quality database and professional procurement service

You can freely download the following collections of the high quality Mcule database including 2D structures and Mcule IDs:

Collection name Description Last updated Nb. of compounds Filetype Filesize Download
Mcule Purchasable (Full) All purchasable, in stock & virtual compounds Aug. 28, 2020 45,548,634
2D SDF (sdf.gz)
SMILES (smi.gz)
7.2 GB
595.0 MB
Mcule Purchasable (In Stock) All purchasable, in stock compounds Aug. 28, 2020 9,264,886
2D SDF (sdf.gz)
SMILES (smi.gz)
1.9 GB
136.0 MB
Mcule Purchasable (Building Blocks) All purchasable building blocks Aug. 28, 2020 3,474,934
2D SDF (sdf.gz)
SMILES (smi.gz)
419.0 MB
45.0 MB
Mcule Purchasable (Known Stock Amounts) All purchasable, in stock compounds with known exact stock amount Aug. 28, 2020 6,058,037
2D SDF (sdf.gz)
SMILES (smi.gz)
1.3 GB
92.0 MB
Mcule Purchasable (Instant Quotable) All purchasable compounds with known prices Aug. 29, 2020 44,004,704
2D SDF (sdf.gz)
SMILES (smi.gz)
6.9 GB
576.0 MB
Mcule Purchasable (Virtual) All purchasable, virtual compounds Aug. 29, 2020 36,089,209
2D SDF (sdf.gz)
SMILES (smi.gz)
5.3 GB
457.0 MB

If you need the database in smaller chunks, please visit the documentation site where you can find detailed instructions on how to create smaller files.

MCULE LIBRARIES

  • Filtered from catalogs of more than 100 suppliers.
  • Advanced property and substructure filters.
  • Regularly updated.

You can freely download the following libraries filtered from the high quality Mcule database:

Collection name Description Last updated Nb. of compounds Filetype Filesize Download
Mcule Library (HTS) Mcule Library for ‘True Positive’ High Throughput Screening Feb. 12, 2020 10,375,091
PDF
SMILES (smi.gz)
1.0 MB
129.0 MB
Mcule Library (Macrocycles) Mcule Library of Macrocycles Feb. 12, 2020 58,897
PDF
SMILES (smi.gz)
1.0 MB
1.0 MB
Mcule Library (Amino acids) Mcule Library of Amino acids for peptide synthesis Feb. 12, 2020 453,292
PDF
zip
1.0 MB
6.0 MB
Mcule Library (Fragments) Mcule Library of Fragments Feb. 12, 2020 300,203
PDF
zip
1.0 MB
3.0 MB
Mcule Library (Nucleotides) Mcule Library of Nucleotides Feb. 12, 2020 205,427
PDF
SMILES (smi.gz)
1.0 MB
3.0 MB
Mcule Library (DEL BBs) Mcule Library of building blocks suitable for DNA encoded library synthesis Feb. 12, 2020 3,606,162
PDF
zip
1.0 MB
54.0 MB
Mcule Library (Phenotypic) Mcule Library for Phenotypic/Epigenetic/Chemogenomic screening with Bioactive compounds with ChEMBL annotations - File upon request: please contact our support Feb. 12, 2020 61,786
PDF
1.0 MB
Mcule Library (Covalent) Mcule Library of covalent fragments and druglike compounds Feb. 12, 2020 1,049,320
PDF
zip
1.0 MB
13.0 MB

If you need the database in smaller chunks, please visit the documentation site where you can find detailed instructions on how to create smaller files.

Quality is important

The design of screening libraries and the development of predictive drug discovery models all start with a high quality database. Chemical correctness is crucial because mis-drawn and imperfectly defined structures result in incorrect models, misleading predictions and inconsistent hits. Problematic structures should therefore be eliminated at the earliest possible stage from a drug discovery pipeline.


Why the mcule database is of high quality

The mcule database is curated by MAC (mcule advanced curation) that involves a rigorous molecule registration system based on more than 80 structural checks, standardization, preparation and correction steps. MAC guarantees high quality search results and avoids common errors arising from mis-drawn and incorrect structures that can critically affect the quality of computational calculations and the efficiency of experimental results. Learn more about our MAC technology


Purchase compounds from mcule

The high quality mcule database ensures high quality hits for your research projects. We keep our database up-to-date. Stock availability for more than 90% of our products is instantly or daily updated. Our procurement service delivers compounds to almost anywhere in the world quickly and efficiently. No matter how many suppliers you have selected compounds from, we deliver them to your door as a single package. Single website, single contact, single package.

Our goal is to incorporate all purchasable compounds into the mcule database. Please send the name and website of your favourite chemical supplier that you would like to be added to the mcule high quality database.


How to purchase the selected compounds

After signing into your mcule account, paste or upload a list of mcule IDs into our Find Chemicals interface and click on "Search". Then click on the orange "Quote" button, fill out the quote form and submit your quote request. If you have access to Instant Quote, we will provide you with a quote on-the-fly, if not, you can choose Next-Day Quote and we will get back with a quotation in 24-48 hours.

Challenge us! If you have hits from other databases, you can upload them in SMILES, InChI or SDF formats, and see how many of them are purchasable from mcule.

Download or filter by supplier data

If you need more information such as stock availability and supplier names and IDs, subscribe to one of our plans.

Subscribed users can download supplier data for all purchasable compounds including supplier name and ID, catalog name, purity and stock availability. Moreover, you get access to the Product filter that conveniently selects any subset of the mcule database based on your criteria. Use the Product filter to design your own screening library!


Library design tools at mcule.com

Design special libraries, prepare custom subsets of the mcule database by using drug discovery tools at mcule.com. Select compounds online with molecular modeling and cheminformatic tools. Diversity selection, property filtering, similarity and substructure searching, molecular docking, FTrees Visual Similarities and more. Try the Workflow builder now.

Sign up for free


Download our brochure on Mcule Compound Sourcing

Download our Compound Sourcing User Guide

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