Ultimate

100+ million compounds

Novel drug discovery starts here

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

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

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

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

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

ULTIMATE has pre-calculated prices to ensure fixed costs and competitive budget vs. FTE-based custom synthesis. Discounts based on amounts and order size.

Start exploring the database

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 & Pharmaceutical Data, Informatics & Systems, Johnson & Johnson -

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

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

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)

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

Blink is Mcule's super-fast, in-memory similarity and substructure searching service.

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.

Search compounds

How it works

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

Draw

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.

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).

J. Christian

Baber

J. Christian Baber is currently the Head of Scientific & Pharmaceutical Data, Informatics & Systems at Johnson & Johnson. Prior to J&J, Christian held leadership roles at Takeda, Shire and 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.

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Joint projects

ULTIMATE 2.0 - INFINITY database: novel compounds for drug discovery

In the ULTIMATE 2.0 project, Mcule has developed the INFINITY database storage and searching technology, enabling billions of new compounds to become available on the market. The storage and searching of such large databases of compounds can only be performed without the explicit enumeration of the entire database. Thus, the INFINITY technology provides a solution, where only the part of the database that matches the search criteria is generated.

English project kick-off press release can be downloaded from here.

A magyar nyelvű projekt-indító sajtóközlemény elérhető itt.

English project closing press release can be downloaded from here.

A magyar nyelvű projekt-záró sajtóközlemény elérhető itt.

RoboSynth platform for efficient supply of compounds for pharmaceutical research

The collaboration between Mcule and Semmelweis University aims to develop the fully autonomous, robotized RoboSynth platform, capable of producing millions of different compounds in small quantities based on a diverse reagent library and a set of robust chemical reactions. The rapid, cost-effective, and scalable production of compounds by the RoboSynth platform could help virtual compounds overcome their competitive disadvantage compared to in-stock compounds, providing access to a million times more (10¹³) researchable structures compared to those available from supplier stocks (10⁷). The standardized, robotic conditions ensured during experiments by the RoboSynth platform enable the generation of a significant amount of data that can be used to predict reactivity and solubility more precisely.

English project kick-off press release can be downloaded from here.

A magyar nyelvű projekt-indító sajtóközlemény elérhető itt.

Mcule, Inc.