*2.4.1.3 Training*

*Cheminformatics and Its Applications*

pharmaceutical companies.

backup and security.

best practices in the community.

intellectual property.

and TOF-LC-MS analytics.

Fraunhofer IME actively contributes, is the Innovative Medicines Initiative (IMI) funded 'FAIRplus' project (https://fairplus-project.eu/), which aims to facilitate the application of FAIR principles to data from certain IMI projects and datasets from

The ECBD is the central database for the integration of screening data from EU-OPENSCREEN projects with advanced search, analysis, and visualization tools. There will be three levels of data management and access: First, bioactivity data generation of compounds in screening projects, implemented at the individual EU-OPENSCREEN screening sites, using assays provided by the external collaboration partners; second, the integration of these screening datasets from partner sites into the ECBD; and, third, public dissemination of the data through established databases like ChEMBL [24] and PubChem [25, 26]. The ECBD is hosted by Petr Bartunek, the coordinator of CZ-OPENSCREEN, and his team at the Institute of Molecular Genetics of the ASCR in Prague, Czech Republic, who have developed the open data resource Probes & Drugs portal [27] as well as other databases such as the Zebrabase [28]. The e-infrastructure CESNET provides cloud-based hosting,

An important aspect in the context of integrating complex and diverse screening data, when dealing with datasets from various affiliated, but legally independent sites that jointly use the compound collection, is the implementation of harmonized data standards and data curation. The ECBD adheres to well-established ontologies and identifiers, for example, the BioAssay Ontology (BAO) [29] for the classification and description of assays, which are commonly used by other similar open data repositories, such as ChEMBL or PubChem BioAssay. Only officially accredited partner sites have permission to upload data into the ECBD and uploaded data will be curated both automatically (e.g. file format, column values) as well as manually (e.g. data inspection) by the ECBD team. In case of ambiguities, the ECBD team contacts the data provider to resolve the issue. The ECBD team provides user support and help desk functions. Webinars on data deposition, the use of ECBD for data searching, visualizations and analysis are planned and dedicated workshops will be organized to demonstrate database users all ECBD capabilities and to share

A grace period of up to 3 years between the completion of the primary screen and data publication in the EU-OPENSCREEN database is provided, during which the bioactivity datasets are not publicly accessible. This grace period allows for follow-up studies, publication in peer-review scientific journals and securing of

Assay development and screening facilities, and medicinal chemistry groups: EU-OPENSCREEN's affiliated screening partner sites implement the EU-OPENSCREEN high-throughput screening (HTS) and High-content screening (HCS) projects by using the EU-OPENSCREEN chemical compound collection, in collaboration with the external assay developer. They have been operational as local groups collaborating with external researchers over the past years, even before the EU-OPENSCREEN ERIC has been established. A recent publication showcases several successful projects, which have been realized by individual partner sites, as an example of the capabilities and expertise within the research infrastructure [20]. The chemistry groups have an excellent, proven track record in medicinal chemistry and hit-to-lead/tool optimization. As part of the collaborations with external researchers, they provide services ranging from the re-synthesis of hit compounds and chemical optimization by synthesis of focused libraries containing structurally similar analogues, elaboration of structure activity relationships (SAR), and NMR

**120**

The EU-OPENSCREEN partner sites have been operational as local screening platforms for many years. During this time, they predominantly work with their colleagues from the hosting institution and university. By working with the same collaborators over a longer time period, both sides could, over the time, increasingly gain practical experience and build a knowledge base, for example, in developing miniaturized, robust assays which are amendable to screening large compound collections. One of the aims of EU-OPENSCREEN is to enable as-yet under-served and under-represented user communities, which, by definition, did not yet have the opportunity to gain practical experience in these areas. Therefore, EU-OPENSCREEN will offer training courses, for example in assay development and other aspects of high-throughput screening. Furthermore, staff exchanges at established partner sites for scientists from prospective sites in countries that are not yet members of EU-OPENSCREEN promote convergence in technical capacities.
