{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2022:YO5VHBKUFXDCIXS3RQXXZ4BA2L","short_pith_number":"pith:YO5VHBKU","schema_version":"1.0","canonical_sha256":"c3bb5385542dc6245e5b8c2f7cf020d2fc818c0237b602f552a3a669a5e2d6b8","source":{"kind":"arxiv","id":"2210.04893","version":1},"attestation_state":"computed","paper":{"title":"Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.LG","q-bio.BM"],"primary_cat":"physics.chem-ph","authors_text":"Connor W. Coley, Keir Adams","submitted_at":"2022-10-06T19:37:34Z","abstract_excerpt":"Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures compared to known ligands. 3D deep generative models have the potential to automate this exploration of shape-conditioned 3D chemical space; however, no existing models can reliably generate valid drug-like molecules in conformations that adopt a specific shape such as a known binding pose. We introduce a new multimodal 3D generative model that enables shape-conditioned 3D molecular design by equivariantly encoding molec"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"2210.04893","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2022-10-06T19:37:34Z","cross_cats_sorted":["cs.LG","q-bio.BM"],"title_canon_sha256":"7d39c0eb5ace137cfeb1d06bf7927dbe3c16be2405589f4c67efc7c0141cb089","abstract_canon_sha256":"8ebb6b54d7acbaef7cac4ab4fdbc72133a285736bb07d76c4f925329698755e8"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T05:05:10.815061Z","signature_b64":"2vywE+oCimnTq5UNJFX1iewUFnN9KVY+kJCyJ5hD13VAV9kFUURqN3FWO28esDNVLUkk9sh9MFx/ObWLTYI7Cg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"c3bb5385542dc6245e5b8c2f7cf020d2fc818c0237b602f552a3a669a5e2d6b8","last_reissued_at":"2026-07-05T05:05:10.814576Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T05:05:10.814576Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.LG","q-bio.BM"],"primary_cat":"physics.chem-ph","authors_text":"Connor W. Coley, Keir Adams","submitted_at":"2022-10-06T19:37:34Z","abstract_excerpt":"Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures compared to known ligands. 3D deep generative models have the potential to automate this exploration of shape-conditioned 3D chemical space; however, no existing models can reliably generate valid drug-like molecules in conformations that adopt a specific shape such as a known binding pose. We introduce a new multimodal 3D generative model that enables shape-conditioned 3D molecular design by equivariantly encoding molec"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2210.04893","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2210.04893/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"aliases":[{"alias_kind":"arxiv","alias_value":"2210.04893","created_at":"2026-07-05T05:05:10.814634+00:00"},{"alias_kind":"arxiv_version","alias_value":"2210.04893v1","created_at":"2026-07-05T05:05:10.814634+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2210.04893","created_at":"2026-07-05T05:05:10.814634+00:00"},{"alias_kind":"pith_short_12","alias_value":"YO5VHBKUFXDC","created_at":"2026-07-05T05:05:10.814634+00:00"},{"alias_kind":"pith_short_16","alias_value":"YO5VHBKUFXDCIXS3","created_at":"2026-07-05T05:05:10.814634+00:00"},{"alias_kind":"pith_short_8","alias_value":"YO5VHBKU","created_at":"2026-07-05T05:05:10.814634+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/YO5VHBKUFXDCIXS3RQXXZ4BA2L","json":"https://pith.science/pith/YO5VHBKUFXDCIXS3RQXXZ4BA2L.json","graph_json":"https://pith.science/api/pith-number/YO5VHBKUFXDCIXS3RQXXZ4BA2L/graph.json","events_json":"https://pith.science/api/pith-number/YO5VHBKUFXDCIXS3RQXXZ4BA2L/events.json","paper":"https://pith.science/paper/YO5VHBKU"},"agent_actions":{"view_html":"https://pith.science/pith/YO5VHBKUFXDCIXS3RQXXZ4BA2L","download_json":"https://pith.science/pith/YO5VHBKUFXDCIXS3RQXXZ4BA2L.json","view_paper":"https://pith.science/paper/YO5VHBKU","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2210.04893&json=true","fetch_graph":"https://pith.science/api/pith-number/YO5VHBKUFXDCIXS3RQXXZ4BA2L/graph.json","fetch_events":"https://pith.science/api/pith-number/YO5VHBKUFXDCIXS3RQXXZ4BA2L/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/YO5VHBKUFXDCIXS3RQXXZ4BA2L/action/timestamp_anchor","attest_storage":"https://pith.science/pith/YO5VHBKUFXDCIXS3RQXXZ4BA2L/action/storage_attestation","attest_author":"https://pith.science/pith/YO5VHBKUFXDCIXS3RQXXZ4BA2L/action/author_attestation","sign_citation":"https://pith.science/pith/YO5VHBKUFXDCIXS3RQXXZ4BA2L/action/citation_signature","submit_replication":"https://pith.science/pith/YO5VHBKUFXDCIXS3RQXXZ4BA2L/action/replication_record"}},"created_at":"2026-07-05T05:05:10.814634+00:00","updated_at":"2026-07-05T05:05:10.814634+00:00"}