DiffDock Dataset

This is a dataset generated following the preparation steps for PoseBusters benchmark set used for training diffdock score and confidence model. The PoseBusters Benchmark set is a new set of 428 carefully-selected publicly-available crystal complexes from the PDB. It is a diverse set of recent high-quality protein-ligand complexes which contain drug-like molecules. It only contains complexes released since 2021. A subset of 50 complexes from this database is used to create and train/validation/test datasets for training test of diffdock.

How to use the dataset?

You can use BioNeMo Framework to run DiffDock Score/Confidence model training using this dataset.

License

This dataset is being re-distributed under the same license as PoseBusters benchmark set (Creative Commons Attribution 4.0 International (CC BY 4.0) License)

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A subset of 50 complexes from this database is used to create and train/validation/test datasets for training test of diffdock.\n\n## How to use the dataset?\n\nYou can use BioNeMo Framework to run DiffDock Score/Confidence model training using this dataset. \n\n## License\n\nThis dataset is being re-distributed under the same license as PoseBusters benchmark set (Creative Commons Attribution 4.0 International (CC BY 4.0) License)","displayName","Posebusters DiffDock Sample Data",["D",1705594439105],"publisher","NVIDIA","latestVersion","collectionCounts","imageUrl","/api/image/nvidia/clara/resources/posebusters_diffdock_processed_sample","rawImageUrl","https://assets.nvidiagrid.net/ngc/logos/Clara.png","canGuestDownload","latestVersionSizeInBytes","licenseTerms","isMultinodeEnabled","isMultiArchitecture","bias","explainability","privacy","safetyAndSecurity","featureLabels",[],"displayLabels",[],"policyLabels",[],"systemLabels",[],"products",[],"hasNimMetadata",{"_151":1443,"_153":1444},"ngcApps",[1396],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1377":1378,"_1379":1380,"_1381":1382,"_1383":1384,"_1385":281,"_109":305,"_1386":1387,"_1388":59,"_1389":90,"_1390":90,"_1391":1392,"_1393":90,"_1394":1395},"amplitude",{"_1374":1375,"_977":-7,"_1376":34},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmNoaW5hTmltRGlzdHJpYnV0b3JzUmVkZXNpZ24lMjIlM0F0cnVlJTJDJTIyZW5hYmxlQ3NhV2lkZ2V0JTIyJTNBZmFsc2UlMkMlMjJlbmFibGVQcm9kdWN0R3JvdXBpbmdCeVN1YnNjcmlwdGlvbiUyMiUzQWZhbHNlJTJDJTIyY29udGFpbmVyU2Nhbm5pbmdSZWRlc2lnbk0xJTIyJTNBdHJ1ZSU3RA==","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1368":1369,"_1370":1371,"_1372":1373},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"locale","en","ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"1.7.3","defaultSearchSuggestions",{"_1252":218,"_1253":1254,"_1255":1256,"_1257":1258},"announcements",[],"consentState",{"_342":1242,"_1243":90,"_1244":34,"_1245":34,"_1246":1247},"consentConfig",{"_324":325,"_326":327,"_328":329,"_330":331,"_332":333,"_334":335,"_336":337,"_338":339,"_340":341,"_342":343},"showContactAdmin",1784158732245,[],[],[319,320,321,322,323],{"_48":63,"_50":73,"_52":146,"_54":-5,"_56":-5,"_58":59},{"_48":63,"_50":70,"_52":146,"_54":-5,"_56":-5,"_58":59},{"_48":63,"_50":64,"_52":146,"_54":-5,"_56":-5,"_58":59},{"_48":60,"_50":61,"_52":53,"_54":55,"_56":62,"_58":59},{"_48":49,"_50":51,"_52":146,"_54":-5,"_56":-5,"_58":59},"mainInfoText","We and our third-party partners (including social media, advertising, and analytics partners) use cookies and other tracking technologies to collect, store, monitor, and process certain information about you when you visit our website. 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