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 as presented in Posebusters DiffDock Processed Sample Data Resource. And 2 samples are selected for use in the data preprocessing test.

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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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 as presented in Posebusters DiffDock Processed Sample Data Resource. And 2 samples are selected for use in the data preprocessing test.\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 Pre-processing Test Data",["D",1705594452215],"publisher","NVIDIA","latestVersion","versions","collectionCounts","imageUrl","/api/image/nvidia/clara/resources/posebusters_diffdock_preprocessing_test","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":1411,"_109":1412},"ngcApps",[1364],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1345":1346,"_1347":1348,"_1349":1350,"_1351":1352,"_1353":249,"_138":273,"_1354":1355,"_1356":56,"_1357":86,"_1358":86,"_1359":1360,"_1361":86,"_1362":1363},"amplitude",{"_1342":1343,"_944":-7,"_1344":31},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmNoaW5hTmltRGlzdHJpYnV0b3JzUmVkZXNpZ24lMjIlM0F0cnVlJTJDJTIyZW5hYmxlQ3NhV2lkZ2V0JTIyJTNBZmFsc2UlMkMlMjJlbmFibGVQcm9kdWN0R3JvdXBpbmdCeVN1YnNjcmlwdGlvbiUyMiUzQWZhbHNlJTJDJTIyY29udGFpbmVyU2Nhbm5pbmdSZWRlc2lnbk0xJTIyJTNBdHJ1ZSU3RA==","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1336":1337,"_1338":1339,"_1340":1341},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"locale","en","ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"1.7.3","defaultSearchSuggestions",{"_1219":182,"_1220":1221,"_1222":1223,"_1224":1225},"announcements",[],"consentState",{"_310":1209,"_1210":86,"_1211":31,"_1212":31,"_1213":1214},"consentConfig",{"_292":293,"_294":295,"_296":297,"_298":299,"_300":301,"_302":303,"_304":305,"_306":307,"_308":309,"_310":311},"showContactAdmin",1784032874037,[],[],[287,288,289,290,291],{"_45":60,"_47":71,"_49":102,"_51":-5,"_53":-5,"_55":56},{"_45":60,"_47":69,"_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":102,"_51":-5,"_53":-5,"_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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