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Building a large and easily searchable novel chemical database for more effective drug discovery

Contributed by: Kft

The pharmaceutical industry and modern healthcare are among the most important pillars of our society. We are using medicines day by day to increase our standard of living. The problem is that discovery of new drugs is a very expensive and long process. At Mcule we are working on the solution of this problem and that's why we started the development of the ULTIMATE database.
Building a large and easily searchable novel chemical database for more effective drug discovery
Development of one new medicine takes about 15 years and costs up to 2-5 billion USD. Usually, 10,000 compounds are tested in the discovery phase, from which 250 preclinical lead substances are selected; the success rate is only 2.5% (hit to lead). Furthermore, from these 250 lead molecules only 5 reach clinical trials (lead to clinic); success rate is 2%. The success of the process highly depends on selecting the right molecules as starting points. The primary need of chemists in drug discovery is to access the largest possible database of drug-like compounds which they can search intelligently to find the best hit and lead compounds. Up to now, more than 100 million chemical compounds have been synthesised and characterised. However, out of these 100 million molecules only 7-8 million compounds are available “off-the-shelf”.

By developing a method for predicting compounds that are not yet synthesised but can be prepared with robust reactions from existing building blocks and reagents at an affordable price, we are extending the existing chemical space with “virtual molecules”. Mcule realised that the currently accessible chemical space of commercially available compounds is limited. Therefore, last year we started our new project, called ULTIMATE, supported by the European Commission under the Horizon 2020 R&D programme. The goal of the project is to develop a commercial database of 500 million novel, diverse and synthetically feasible compounds with fixed prices, acceptable delivery time and 80% synthetic success rate. The database will be accessible via Mcule from 2019. Beta testing will start soon.

Such a large chemical space would present a major advantage for pharma and biotech companies by increasing their chances to identify novel, effective compounds, which is essential for successful drug discovery. Scientists will find hits and leads more efficiently and, therefore, save time and money. ULTIMATE will save millions of USD for pharmaceutical companies and will reduce the time of early drug discovery to less than 3.5 years from the 6.5 years in average. Thus, the total development time of a new drug can be reduced by 3 years.

Besides the economic impacts, the widespread usage of ULTIMATE will result in less organic synthesis in the drug discovery field, as only selected molecules will be synthesised. Thus, drug discovery activities will produce less waste which is a positive environmental impact of ULTIMATE. The faster and cheaper synthesis of drug candidates will lead, in the long run, to less costly medicines which will be an overall societal benefit. Furthermore, the selection of drug candidates from a larger chemical space may contribute to finding drugs for important chronic diseases, such as certain types of cancer or Alzheimer’s disease.

To learn more, visit our ULTIMATE website or watch our short introductory video:

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


Organisation Kft
    Bartók Béla út 152/F
    1113 Budapest


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chemical space, chemical database, drug discovery, medicine, pharmaceutical industry, compounds, virtual molecules
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