Ultimate

100+ million compounds

Novel drug discovery starts here

Search compounds
Novel chemical starting points
Novel chemical starting points
ULTIMATE introduces completely novel heterocycles and building blocks. Novelty is assured at atom graph and scaffold levels against public domain chemistry and patent databases.
Excellent druglike sets
Excellent druglike sets
ULTIMATE development is guided by pharma industry experts and thus it is systematically filtered by physicochemical properties (e.g. Fsp3, logP) and against unwanted substructures.
Custom-tailored libraries
Custom-tailored libraries
Mcule's chemistry experts generate focused, diverse FRAGMENT, DNA-ENCODED, PHENOTYPIC, CNS, PPI etc. ULTIMATE libraries custom-tailored for your project needs.
High success rate
High success rate
Mcule's artificial chemist algorithm (ARCHIE) ensures over 80% average synthetic feasibility rate by encoding robust, well-validated reactions rigorously reviewed by chemistry experts.
Delivery on time
Delivery on time
ULTIMATE is based on readily available in-stock building blocks and the chemistry expertise of well-established supplier partners to enable delivery in 2-6 weeks.
Fixed costs
Fixed costs
ULTIMATE has pre-calculated prices to ensure fixed costs and competitive budget vs. FTE-based custom synthesis. Discounts based on amounts and order size.
The project looks interesting and relevant for GSK.
- Darren Green, Director of Molecular Design, GSK -
The Ultimate database will provide a long-awaited solution to make the virtual chemical space of chemical suppliers accessible.
- J Christian Baber, Head of Scientific Informatics, Takeda -
I'm impressed at how different ULTIMATE is from any other databases we've ever seen before. Mcule has done an excellent job in designing a library of novel screening compounds that are unlike the chemical space covered by other libraries.
- Roger Sayle, CEO, NextMove -
Mcule's ULTIMATE database proved incredibly useful for us in the COVID Moonshot project by allowing us to identify novel compounds that could be easily purchased. Their API made it possible to integrate ULTIMATE compounds into our discovery workflow to make and test compounds that we simply wouldn't have been able to if ULTIMATE didn't exist.
- Aaron Morris, PostEra CEO -
Our most exciting qualities
Rigorous novelty filtering
Rigorous novelty filtering
ULTIMATE's novelty filtering workflow has two applicable modules (atom graph and scaffold level filters). ULTIMATE is screened against major chemical, purchasable and patent databases to minimize the chances of IP conflicts.
Advanced druglike filtering
Advanced druglike filtering
The ULTIMATE premium sets are filtered by multiple physicochemical properties and against a comprehensive list of unwanted substructures (e.g. PAINS, Lilly's MedChem filters, etc.) to minimize the attrition rate of ULTIMATE hits at later stages of development due to undesired ADMET properties.
ARCHIE (ARtificial CHemIst Expert system)
ARCHIE (ARtificial CHemIst Expert system)
ULTIMATE is generated by Mcule's artificial chemist algorithm (ARCHIE) which is based on hundreds of organic chemistry rules encoded by chemistry experts. ARCHIE's sophisticated enumerator combines compatible chemistry transformations and generates synthesizable molecules already filtered by key physicochemical parameters along with their synthetic routes.
Fast search
Fast search
Blink is Mcule's super-fast, in-memory similarity and substructure searching service.
Self-organizing maps
Self-organizing maps
Advanced machine learning algorithm applied to target previously undiscovered or underrepresented areas of chemistry using the representations of known drugs and client's internal libraries.
quality vial
how-it-works vial how-it-works molecule
How it works
Search
Select & buy
Delivered
The process is simple. Try our super-fast online searching interface powered by BLINK. Browse the search results and make your custom selection of ULTIMATE compounds. Submit your order online and Mcule’s customer support will contact you shortly to discuss delivery and billing details. For any custom solutions, such as special subsets or data access, please contact us:
Multiple query types
how it works upload
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Single query
Multiple queries
Advisory board
Darren
Green

Darren Green is the Director of Molecular Design at GSK, Stevenage, UK since 2007, and before that was Director of Cheminformatics for GSK. He leads a group that supports all aspects of drug discovery. Darren also leads the Compound Collection Enhancement strategy for GSK. He will consult the chemoinformatic developments of the ULTIMATE project and provide end-user (pharmaceutical) view point.

Darren Green is the Director of Molecular Design at GSK, Stevenage, UK since 2007, and before that was Director of Cheminformatics for GSK. He leads a group that supports all aspects of drug discovery. Darren also leads the Compound Collection Enhancement strategy for GSK. He will consult the chemoinformatic developments of the ULTIMATE project and provide end-user (pharmaceutical) view point.

Holger
Stark

Holger Stark is professor at the Heinrich Heine University in Düsseldorf, Germany. He has more than 350 book contributions, original papers, reviews and patents. He is co-inventor of pitolisant (Wakix®), the first histamine H3 receptor antagonist with market approval. Holger Stark is also editor-in-chief of the Archiv der Pharmazie – Chemistry in Life Sciences. He is Chairman of Landengruppe Hessen of the Deutsche Pharmazeutische Gesellschaft e. V. (German Pharmaceutical Society).

Holger Stark is professor at the Heinrich Heine University in Düsseldorf, Germany. He has more than 350 book contributions, original papers, reviews and patents. He is co-inventor of pitolisant (Wakix®), the first histamine H3 receptor antagonist with market approval. Holger Stark is also editor-in-chief of the Archiv der Pharmazie – Chemistry in Life Sciences. He is Chairman of Landengruppe Hessen of the Deutsche Pharmazeutische Gesellschaft e. V. (German Pharmaceutical Society).

J. Christian
Baber

J. Christian Baber is currently the Head of Scientific Informatics at Takeda. Prior to Takeda, Christian was the Global Head of Scientific Computing and Informatics at Shire and earlier he was the Head of Cheminformatics and Compound Management at Cubist Pharmaceuticals. Christian has a wide breadth of experience across diverse therapeutic areas and platforms with a focus on early stage lead identification and screening and will bring this expertise to the ULTIMATE project to ensure that it delivers a solution of practical use to the pharmaceutical community.

J. Christian Baber is currently the Head of Scientific Informatics at Takeda. Prior to Takeda, Christian was the Global Head of Scientific Computing and Informatics at Shire and earlier he was the Head of Cheminformatics and Compound Management at Cubist Pharmaceuticals. Christian has a wide breadth of experience across diverse therapeutic areas and platforms with a focus on early stage lead identification and screening and will bring this expertise to the ULTIMATE project to ensure that it delivers a solution of practical use to the pharmaceutical community.

Sándor
Bátori

Sándor Bátori has worked for Sanofi-Aventis/Chinoin in Budapest for 20 years as the European Section head of Medical Chemistry. Additionally, he worked at multiple European academic institutions: University of Madrid, Spain, Sorbonne, France, Sevtsenko University, Ukraine, University of Graz, Austria, Munich University, Germany and Humboldt University, Germany. Sándor is expert in both scientific and management aspects of drug discovery.

Sándor Bátori has worked for Sanofi-Aventis/Chinoin in Budapest for 20 years as the European Section head of Medical Chemistry. Additionally, he worked at multiple European academic institutions: University of Madrid, Spain, Sorbonne, France, Sevtsenko University, Ukraine, University of Graz, Austria, Munich University, Germany and Humboldt University, Germany. Sándor is expert in both scientific and management aspects of drug discovery.

Contact us
Mcule, Inc.

535 Everett Ave #410

Palo Alto, CA 94301

USA

mcule.com Kft.

Bartók Béla út 105-113.

H-1115, Budapest

Hungary