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Mcule - Ultimate Database Project


News

April 27, 2017

Ultimate Database Project

Have you ever dreamt about the possibility to have access to the vast majority of molecules being relevant in the pharmaceutical industry? Now it is finally becoming real.

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April 20, 2017

Needles in the haystack

Here is a short post on a recently published article discussing our Ultimate database project that is just about to launch (article is in Hungarian).

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About the project


Mcule started its new challenging project, called ULTIMATE - The best online drug discovery platform, building the Ultimate chemical database for drug discovery, from 01/08/2017. In this project, a commercial database of 500 million novel, diverse and synthetically feasible compounds will be developed. Standard parameters of the database: min. 80% success rate, max. 6 weeks delivery time, fixed prices. Compound selections, automated quote generation and ordering will be available online at https://mcule.com

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 777828. Selected subcontractors and several suppliers will work together with Mcule on the realization of ULTIMATE for 24 months. Project partners include state-of-the-art synthesis design software developers, major chemical suppliers and leading pharma companies.




Background

Mcule realized that the currently accessible chemical space of commercially available compounds is limited. Compound aggregators typically provide access to 7-10 million in-stock compounds only, while the synthetically feasible chemical space is magnitudes larger. Some pharma companies already complement the available in-stock chemical space by in-house virtual libraries, however in-house chemistry resources are typically limited and expensive. Some suppliers already offer virtual libraries, however compound aggregators are not able to integrate them as the size of these libraries presents a major chemoinformatic challenge. The online platform of Mcule is utilizing the latest IT technology and chemoinformatic tools to be capable of handling larger databases integrated with complex modeling tools. Mcule already integrates virtual compounds from major chemical suppliers such as Enamine and UkrOrgSyntez and provides one of the largest compound webshops of over 35 million screening compounds and building blocks. Together with distinguished partners Mcule decided to develop an unprecedented database of 500 million commercially available compounds (Ultimate database) that will be hosted by Mcule.


Development scheme

Ultimate Project Development Scheme


Project partners

Mcule (IT, chemoinformatics)

In Mcule, users can search the commercial chemical space, make compound selections, generate price quotes and place orders for the selected compounds. Basic search tools are provided for simple compound selections as well as advanced filters and modeling applications for library design and virtual screening. Search queries and results can be stored online, merged, modified, exported and shared with colleagues. Mcule will host the Ultimate database on its online platform. The efficiency of the searching and database management tools will be further improved during the project to maximize speed and user experience.

HTS Biochemie (industrial chemistry partner)

HTS Biochemie specializes in creating unique chemical compounds for pharmaceutical, agricultural and biotechnology companies. HTS Biochemie currently offers over 15,000 building blocks and 50,000 screening compounds from stock and has a proven track record in the design and commercialization of synthetically feasible libraries. HTS Biochemie will provide in-stock building blocks as the basis of the Ultimate database and will be involved in the design part as well as in the experimental validation of synthetic feasibility.

Key Organics (industrial chemistry partner)

Key Organics is specialized in providing chemistry services as well as delivering building blocks and screening compounds under the “BIONET” brand with an exceptional same-day ex-stock dispatch. Key Organics will provide in-stock building blocks as the basis of the Ultimate database and will be involved in the design part as well as in the experimental validation of synthetic feasibility.

Life Chemicals (industrial chemistry partner)

Life Chemicals specializes in state-of-the-art organic synthesis and is an internationally recognized producer of original HTS compounds and provider of high quality contract research and manufacturing services. Life Chemicals will supply in-stock building blocks as the basis of the Ultimate database and will be involved in the design part as well as in the experimental validation of synthetic feasibility.

Medicinal Chemistry Research Group, MTA-TTK (academic chemistry partner)

The research group of Prof. György Miklós Keserű is specialized in medicinal chemistry and molecular modeling focusing on fragment-based approaches in the lead discovery of G-protein-coupled receptor and kinase targets as well as in the chemical process development for small molecule active pharmaceutical ingredients. In the Ultimate database project, the group will be primarily responsible for the design and synthesis of novel heterocycles that will be converted to novel building blocks and screening compounds by the industrial partners.

Division of Medicinal Chemistry, Vrije Universiteit Amsterdam (academic chemistry parner)

The VU University Medicinal Chemistry group combines the design, synthesis, pharmacological and biochemical characterization of biologically active molecules. Their primary focus is to develop and characterize novel compounds targeting G-protein-coupled receptors using fragment-based drug discovery approaches. In the Ultimate database project, the group will primarily focus on designing and synthesizing 3D fragments and building blocks bearing underutilized aliphatic rings such as the cyclobutyl ring that can be translated to commercial products by the industrial partners.

S Chemoinformatics Solutions (synthetic design partner)

SCS is specialized in offering computer-assisted organic synthesis software solutions. Sara Szymkuć, the CEO of SCS, has been one of the key developers of Chematica and part of its effort to develop a computational “brain” for DARPA’s Make-It project aiming at full automation of chemical syntheses. SCS already developed a prototype of forward-synthesis planning software called GeneSys. In the Ultimate database project, SCS will develop GeneSys further to be capable of handling a wide range of chemical starting materials including the building blocks of the industrial partners and key reactions yielding novel, chemically diverse, synthesizable compounds.


Advisory board

Bartosz A. Grzybowski is the Founder and President of Grzybowski Scientific Inventions (GSI). Over the past decade, Grzybowski and his team have developed the Chematica/Syntaurus platform for retrosynthetic planning. He is a Distinguished Professor of Chemistry at the Ulsan Institute of Science and Technology, UNIST, a Group Leader in Korea’s Institute for Basic Science and a Professor at the Institute of Organic Chemistry of the Polish Academy of Sciences in Warsaw. Bartosz published one book and some 210 peer reviewed articles cited over 11,000 times.
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 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 is the Global Head of Scientific Computing and Informatics at Shire where he leads computing and bio/cheminformatics efforts for the worldwide Research and Nonclinical Development organizations. Prior to Shire, Christian was the Head of Cheminformatics and Compound Management at Cubist Pharmaceuticals where, amongst other things, his team was responsible for designing, acquiring, managing and using the high-throughput screening collection. 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 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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European Union

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 777828.


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