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The best online drug discovery platform, Building the Ultimate chemical database for drug discovery

Periodic Reporting for period 2 - ULTIMATE (The best online drug discovery platform, Building the Ultimate chemical database for drug discovery)

Período documentado: 2018-08-01 hasta 2019-07-31

"Health and wellbeing are among the basic and most essential needs of humanity. Medicines have a major impact on the quality of life and are essential for treating various diseases. Despite the major achievements of the pharmaceutical industry, there are still diseases without effective treatment, such as different types of cancers and neurodegenerative diseases, including Alzheimer’s disease. Pharmaceutical industry is continuously searching for new compounds that can become drug candidates against such diseases. The first key stage of early-phase drug discovery is to select the most appropriate candidate molecules. However, researchers can typically select and order the starting compounds only from the few 10 million molecules available “off-the-shelf” from suppliers.

The mission of our company, Ltd., is to provide the best on-line drug discovery platform. In the ULTIMATE project we aim to create virtual compounds of high pharmaceutical interest, which are not yet synthesized, but predicted to be synthesizable with low effort for a reasonable price. The objective is to develop the chemical database of 500 million molecules, the ""ULTIMATE database”, in which the “virtual compounds” will be easily accessible for clients, as they can be synthesized by easy reactions, at affordable price, in reasonable time.

The project has started August 2017 and finish in two years, as planned.

From the technical point of view, we developed the artificial chemist algorithm, which generates (enumeration) the virtual compounds in the Ultimate database using compounds from our supplier partners and selected robust chemical reactions. We also introduced property based prefiltering steps in the enumeration process to produce compounds only in the relevant mass-logP space. The compounds generated from these scaffolds represent exceptional high novelty. As result, we gained a database with 480,705,509 unique compounds with acceptable feasibility. Currently, 412,678,723 compounds are searchable Ultimate web application at We made the IT system architecture, data model, and the API of the ULTIMATE database back-end as well, the front-end. We set-up the physical framework and performed several IT system tests, which satisfied our expectations. Continuous validation and improvement of the Ultimate database and the reaction rules for its generation was continuously done during the project in collaboration with chemical supplier partners and chemical experts. As a result of the overall validation, we concluded that the ULTIMATE database has all desired properties and functions and it is superior in terms of both coverage of the chemical space and the number of molecules to existing commercial databases.

From the commercial point of view, we updated our market analysis. We prepared a detailed business plan using Business Modell Canvas method both for the exploitation of Ultimate project results. We made considerable improvements of our logistic and financial framework to make possible the fulfilment of the increased number of orders generated by ULTIMATE project. We defined a commercialisation roadmap, including both technical and business activities to be carried out until the planned product launch as well as afterwards. We defined the marketing mix for the exploitation of the Ultimate project results as well as the strategy to promote our growth.
The key novelty of the ULTIMATE project is that we make searchable the chemical space which is not synthesized yet but can be synthesized (with reasonable effort). Such chemical space would present a major advantage for pharmaceutical and biotech companies by increasing their chances to identify effectively novel compounds, reducing their costs and time losses. Beside the size of our database, another key added value of using our compound sourcing service is that there is no need for the pharma company to integrate, maintain and update each supplier’s chemical collection, since only Mcule’s database needs to be downloaded, integrated and updated regularly. Another key benefit is the reduced administration (single vs. multiple suppliers). We provide an easy-to-use chemical webshop for the researchers (mainly chemists and modellers) that can be seamlessly integrated with the in-house platform of the pharma company.

As the impact of the project, the efficiency of the drug discovery will increase. The use of the ULTIMATE database will expectedly double the delivery rates in hit-to-lead and in lead-to-clinic phases of drug discovery. This will divide into quarter the number of molecules required to be experimentally tested in early drug discovery, thus reducing considerably the required time of finding a new drug. This will be a major benefit for pharmaceutical companies, and also for the society.

Regarding our company, the ULTIMATE project will promote our growth by increasing considerably our market share as a compound sourcing solution supplying also virtual compounds at high reliability.
ULTIMATE database