{ "version": "0.3", "serviceTechnology": [ { "id": "6676", "name": " Long Wavelength MX, Diamond Light Source, Harwell, UK", "webpage": "", "type": "Long Wavelength MX", "url": "https:\/\/catalogue.fheritale.eu\/platform\/-long-wavelength-mx-diamond-light-source-harwell-uk", "description": "
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The Scipion-Chem Service enables researchers to transform structural information about biological macromolecules into actionable hypotheses for ligand binding and therapeutic development. The service provides a fully integrated environment for binding pocket identification, ligand docking, and virtual screening, allowing users to start with experimentally determined or modeled 3D structures and rapidly generate ranked lists of potential ligands. Users can submit their structures and (optionally) their own compound libraries or access curated public collections to explore new binding sites, prioritise hits, and guide experimental validation.<\/p>\r\n

 <\/h5>\r\n
Input Data<\/h5>\r\n

The service requires as input a 3D atomic structure of the target macromolecule. The user may optionally provide a library of small molecules in SMILES format; otherwise, the screening will be performed against a curated set of ~1500 FDA-approved compounds.<\/p>\r\n

 <\/p>\r\n

Analysis Types<\/h5>\r\n

Scipion-Chem offers two main types of analyses:<\/p>\r\n

    \r\n
  1. Druggable Pocket Search. This analysis identifies potential ligand-binding sites on the surface of the provided structure. The algorithm detects cavities and evaluates their physicochemical properties—such as hydrophobicity, charge distribution, and geometric accessibility—to estimate their likelihood of accommodating drug-like molecules. The analysis is performed on the static input conformation; no molecular dynamics sampling of alternative conformations is executed at this stage.<\/li>\r\n
  2. Drug Binding Prediction. Once pockets are identified, a virtual screening campaign can be launched against the selected pocket(s). Each compound from the chosen drug library is docked onto the target structure, and binding affinities are estimated through molecular docking and scoring protocols. The output includes the predicted binding poses, ranked affinities, and interaction maps between the ligand and the target.<\/li>\r\n<\/ol>\r\n

     <\/p>\r\n

    Output and Visualization<\/h5>\r\n

    Results are fully integrated within the Scipion environment, providing interactive 3D visualization of druggable sites, binding poses, and ranked compound lists. The outputs can be exported for further refinement, such as molecular dynamics simulations or medicinal chemistry optimization.<\/p>\r\n

     <\/p>\r\n

    Use Case<\/h5>\r\n

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    Culture plant and greenhouse of 300 m2<\/sup> with tanks and photobioreactors of different volumes (50-400 l) for the culture of microalgae. Raceways-type culture tanks of fixed structures: three 8 m2 long raceways and two 30 m2 long raceways. Movable units of macroalgae culture fiber and polycarbonate tanks (750 - 1500 l). Vertical tubular photobioreactors from 30 to 400 l. Freshwater and seawater continuous flow are available as well as pumped-forced air and CO2<\/sub> control.<\/p>", "image": "https:\/\/catalogue.fheritale.eu\/templates\/aria\/images\/logo.png", "metadata": [], "funding": [ { "id": "131", "name": "EMBRC", "description": "EMBRC provides access to over 80 marine biological research institutions across Europe and overseas to carry out scientific research in the field of marine biological sciences", "applyUrl": "https:\/\/aria.embrc.eu\/submit-proposal\/new?platform_reference=aquaria-and-tanks-at-bea&acid=131", "closes": "" } ], "calls": [ { "id": "223", "name": "EMBRC for BlueRemediomics", "description": "

    Accessing marine biological resources and other services from EMBRC<\/span><\/p>\r\n

    The European Marine Biological Resource Centre<\/a> (EMBRC) launches an<\/span> internal call for accessing marine biological resources and related analytical services for BlueRemediomics project partners.<\/span><\/strong> <\/span>In this internal call, exclusively reserved to BlueRemediomics partners, EMBRC will supply services for conducting activities foreseen in the BlueRemediomics work program. <\/span>Any researcher or institution not part of the BlueRemediomics project cannot participate in this internal call.<\/span>

    <\/span><\/p>\r\n

    Services offered<\/span><\/strong><\/h2>\r\n

    a. Marine biological resources<\/span><\/strong><\/h3>\r\n

    The marine biological resources available via EMBRC include: <\/span><\/p>\r\n