Chemical shift-dependent interaction maps in molecular solids

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{
  "revision": 5, 
  "id": "1824", 
  "created": "2023-07-10T13:29:59.550910+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:98-sx", 
    "status": "published", 
    "title": "Chemical shift-dependent interaction maps in molecular solids", 
    "mcid": "2023.109", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Database of chemical shifts and covalent environments. The database files are given in SQLite format, and are processed by the code in the \"db\" module of the \"ProbAsn\" library.", 
        "key": "db.zip", 
        "size": 3878118386, 
        "checksum": "md5:d39e256254668486f948194877ee903a"
      }, 
      {
        "description": "Database of crystal structures with DFTB-relaxed proton positions", 
        "key": "Structs.zip", 
        "size": 963714993, 
        "checksum": "md5:db8df0255fbd73db943fa894dd829312"
      }, 
      {
        "description": "X-ray crystal structures and conformers used to construct the interaction maps", 
        "key": "crystal_structures.zip", 
        "size": 25721, 
        "checksum": "md5:4c9de761a6b349109632bf6268cd4374"
      }, 
      {
        "description": "Sets of candidate crystal structures for AZD8329 form 4 and AZD5718", 
        "key": "candidates.zip", 
        "size": 71262, 
        "checksum": "md5:ad77ae4cb966c92bfd532f09f8c94b43"
      }, 
      {
        "description": "Interaction maps obtained for AZD8329 form 1", 
        "key": "maps_AZD8329_form1.zip", 
        "size": 466484283, 
        "checksum": "md5:c0368395d1b313969cd5d32e1163823e"
      }, 
      {
        "description": "Interaction maps obtained for AZD8329 form 4", 
        "key": "maps_AZD8329_form4.zip", 
        "size": 508203563, 
        "checksum": "md5:2cd35872e71257f3d42982b9a112694a"
      }, 
      {
        "description": "Interaction maps obtained for AZD5718", 
        "key": "maps_AZD5718.zip", 
        "size": 426997408, 
        "checksum": "md5:bece73c06628fb79d8e7f95a5a5c46ab"
      }, 
      {
        "description": "Interaction maps obtained for decitabine", 
        "key": "maps_decitabine.zip", 
        "size": 136423752, 
        "checksum": "md5:571ef3f3475b35f51d7db3560eb75093"
      }, 
      {
        "description": "Interaction maps obtained for lisinopril dihydrate", 
        "key": "maps_lisinopril_dihydrate.zip", 
        "size": 408650207, 
        "checksum": "md5:6766a7517dfdeff79829ae83cbcfd71f"
      }, 
      {
        "description": "Python libraries needed to run the scripts", 
        "key": "libraries.zip", 
        "size": 1985391, 
        "checksum": "md5:80b1f3c66d95209e576decb62b1fcda9"
      }, 
      {
        "description": "Scripts used to construct the interaction maps and score candidates", 
        "key": "scripts.zip", 
        "size": 441664, 
        "checksum": "md5:712e33993557671bc4128befa1c20b02"
      }
    ], 
    "owner": 339, 
    "_oai": {
      "id": "oai:materialscloud.org:1824"
    }, 
    "keywords": [
      "MARVEL/DD1", 
      "NMR", 
      "Statistics", 
      "Chemical shift"
    ], 
    "conceptrecid": "1823", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/jacs.3c04538", 
        "url": "https://doi.org/10.1021/jacs.3c04538", 
        "comment": "Paper in which the method is described", 
        "citation": "M. Cordova, L. Emsley, J. Am. Chem. Soc. 145, 16109-16117 (2023)"
      }
    ], 
    "publication_date": "Jul 11, 2023, 18:37:17", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1824", 
    "description": "Structure determination of molecular solids through NMR crystallography relies on the generation of a comprehensive set of candidate crystal structures and on the comparison of chemical shifts computed for those candidates with experimental values. Exploring the polymorph landscape of molecular solids requires extensive computational power, which leads to a significant bottleneck in the generation of the set of candidate crystals by crystal structure prediction (CSP) protocols. Here, we use a database of crystal structures with associated chemical shifts to construct three-dimensional interaction maps in molecular crystals directly derived from a molecular structure and its associated set of experimentally measured chemical shifts. We show how the maps obtained can be used to identify structural constraints for accelerating CSP protocols and to evaluate the likelihood of candidate crystal structures without requiring DFT-level chemical shift computations.", 
    "version": 1, 
    "contributors": [
      {
        "email": "manuel.cordova@epfl.ch", 
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Cordova", 
        "givennames": "Manuel"
      }, 
      {
        "email": "lyndon.emsley@epfl.ch", 
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Emsley", 
        "givennames": "Lyndon"
      }
    ], 
    "edited_by": 339
  }, 
  "updated": "2023-11-06T17:03:04.276265+00:00"
}