From fragments to high affinity binders interfacing integrated structural biology, medicinal chemistry and artificial intelligence

Rezultaty

Proof of concept for in situ room temperature FBDD at DLS

Report on in situ room temperature fragment based drug discovery at DLS

Definition and pilot implementation of data/metadata standards for FBDD-NMR

First analysis of the metafa for FBDD-NMR to be used in the project, together with their initial data management software

Map of training needs and competencies of the consortium

Report on training needs of the consortium partners, the skills of consortium partners and a gap analysis

Interoperability of Fragalysis with existing workflows

Report on interoperability of workflows with Fragalysis

Make AI tools developed under task 6.1 available to the scientific community

AI tools and documentations developed will be made available to the community through open-source platform at https://github.com/IBM/AIBinder.

Detailed methods and protocols in place for medium throughput of fragment binding and binding location by MRMS native MS and top-down

Protocol for fragment binding, including sample preparation and instrumental parameters

Website and social media setup

Launch project website and social media channels

Communication Plan

Communication plan with proposed outreach activities within the Fragment-Screen project

Project handbook and Data Management Plan

Publish a handbook documenting the project management processes, branding, and general project information for use by the consortium members. The handbook will include the project’s data management plan, specifying which type of data will be dealt with, and how they will meet FAIR principles to allow for their re-use for research.

Rezultaty

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