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","versions","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",{"_107":1412,"_109":1413},"ngcApps",[1365],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1346":1347,"_1348":1349,"_1350":1351,"_1352":1353,"_1354":249,"_138":273,"_1355":1356,"_1357":56,"_1358":86,"_1359":86,"_1360":1361,"_1362":86,"_1363":1364},"amplitude",{"_1343":1344,"_945":-7,"_1345":31},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmNoaW5hTmltRGlzdHJpYnV0b3JzUmVkZXNpZ24lMjIlM0F0cnVlJTJDJTIyZW5hYmxlQ3NhV2lkZ2V0JTIyJTNBZmFsc2UlMkMlMjJlbmFibGVQcm9kdWN0R3JvdXBpbmdCeVN1YnNjcmlwdGlvbiUyMiUzQWZhbHNlJTJDJTIyY29udGFpbmVyU2Nhbm5pbmdSZWRlc2lnbk0xJTIyJTNBdHJ1ZSU3RA==","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1337":1338,"_1339":1340,"_1341":1342},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"locale","en","ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"1.7.3","defaultSearchSuggestions",{"_1220":182,"_1221":1222,"_1223":1224,"_1225":1226},"announcements",[],"consentState",{"_310":1210,"_1211":86,"_1212":31,"_1213":31,"_1214":1215},"consentConfig",{"_292":293,"_294":295,"_296":297,"_298":299,"_300":301,"_302":303,"_304":305,"_306":307,"_308":309,"_310":311},"showContactAdmin",1784277078083,[],[],[287,288,289,290,291],{"_45":60,"_47":70,"_49":102,"_51":-5,"_53":-5,"_55":56},{"_45":60,"_47":68,"_49":102,"_51":-5,"_53":-5,"_55":56},{"_45":60,"_47":61,"_49":102,"_51":-5,"_53":-5,"_55":56},{"_45":57,"_47":58,"_49":50,"_51":52,"_53":59,"_55":56},{"_45":46,"_47":48,"_49":102,"_51":-5,"_53":-5,"_55":56},"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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