{"doi":"10.1038/s41598-024-51940-9","title":"Augmented drug combination dataset to improve the performance of machine learning models predicting synergistic anticancer effects","abstract":"Combination therapy has gained popularity in cancer treatment as it enhances the treatment efficacy and overcomes drug resistance. Although machine learning (ML) techniques have become an indispensable tool for discovering new drug combinations, the data on drug combination therapy currently available may be insufficient to build high-precision models. We developed a data augmentation protocol to unbiasedly scale up the existing anti-cancer drug synergy dataset. Using a new drug similarity metric, we augmented the synergy data by substituting a compound in a drug combination instance with another molecule that exhibits highly similar pharmacological effects. Using this protocol, we were able to upscale the AZ-DREAM Challenges dataset from 8798 to 6,016,697 drug combinations. Comprehensive performance evaluations show that ML models trained on the augmented data consistently achieve higher accuracy than those trained solely on the original dataset. Our data augmentation protocol provides a systematic and unbiased approach to generating more diverse and larger-scale drug combination datasets, enabling the development of more precise and effective ML models. The protocol presented in this study could serve as a foundation for future research aimed at discovering novel and effective drug combinations for cancer treatment.","journal":"Scientific Reports","year":2024,"id":452830,"datarank":0.40325175963973064,"base_score":2.302585092994046,"endowment":2.302585092994046,"self_citation_contribution":0.3453877639491069,"citation_network_contribution":0.05786399569062373,"self_endowment_contribution":0.3453877639491069,"citer_contribution":0.05786399569062373,"corpus_percentile":54.4441865862149,"corpus_rank":5890,"citation_count":9,"citer_count":7,"citers_with_citation_signal":5,"citers_with_endowment":5,"datacite_reuse_total":0,"is_dataset":true,"is_dataset_confidence":0.6801,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2024-01-01","fair_score":50.0,"fair_percentile":62.702537450321,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":894633,"name":"Gopal Srivastava","orcid":null,"position":1,"is_corresponding":false},{"id":439309,"name":"J. Ramanujam","orcid":"0000-0002-4349-1327","position":2,"is_corresponding":false},{"id":439310,"name":"Michał Bryliński","orcid":"0000-0002-6204-2869","position":3,"is_corresponding":false},{"id":1178299,"name":"Mengmeng Liu","orcid":"0000-0002-8740-0386","position":0,"is_corresponding":true}],"reference_count":76,"raw_metadata":null,"created_at":"2026-07-19T02:02:54.415477Z","pmid":"38238448","pmcid":"PMC10796434","fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":61.1111,"fair_a":75.0,"fair_i":0.0,"fair_r":33.3333,"fair_zscore":0.6155,"fair_rationale":{"fair_score":50.0,"has_llm":true,"taxonomy_version":"fair_taxonomy_v5","dimensions":{"F":{"name":"Findable","score":61.11,"criteria":[{"key":"f_dataset_pid","label":"Persistent identifier for the data","kind":"llm","weight":2.0,"fraction":0.5,"verdict":"partial","evidence":"All data are freely available at https:// github. com/ MengL iu90/ Syner gy- Data- Augme ntati on.","grounded":true,"rationale":"The only identifier for the data is a URL, which is not a persistent identifier scheme.","anchors":["RDA-F1-01D — FAIR Data Maturity Model: 'Data is identified by a persistent identifier' (priorit","RDA-F1-02D — FAIR Data Maturity Model: 'Data is identified by a globally unique identifier'","FsF-F1-02D — F-UJI/FAIRsFAIR: 'Data is assigned a persistent identifier'"],"scored":true,"signal":null},{"key":"f_repository_named","label":"Named repository","kind":"llm","weight":2.0,"fraction":0.5,"verdict":"partial","evidence":"All data are freely available at https:// github. com/ MengL iu90/ Syner gy- Data- Augme ntati on.","grounded":true,"rationale":"The data are hosted on GitHub, which is a non-repository host (not in the list of recognised data repositories).","anchors":["RDA-F4-01M — FAIR Data Maturity Model: metadata is offered so it can be harvested and indexed (","NIH DMS Policy Element 4 (NOT-OD-21-014) — name the repository where data will be archived","NSTC Desirable Characteristics of Data Repositories (2022) — 'Long-Term Sustainability', 'Reten"],"scored":true,"signal":null},{"key":"f_data_availability_statement","label":"Data-availability statement","kind":"llm","weight":2.0,"fraction":1.0,"verdict":"yes","evidence":"All data are freely available at https:// github. com/ MengL iu90/ Syner gy- Data- Augme ntati on.","grounded":true,"rationale":"The statement provides a link to archived data in a public repository (GitHub), which corresponds to Colavizza category 3. 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[majority verdict 'no' (4/5 passes agreed)]","gain":0.0,"priority":"useful","scored":false}],"suggestions":["Attach a standard, machine-readable open licence to the deposit — CC0 or CC BY, which is what Horizon Europe and most funders expect — and print the licence identifier in the paper. 'Free to use' is not a licence: it grants nothing a reuser's institution can rely on.","Mint or cite a persistent identifier for the dataset — a repository DOI or an accession from a registered repository — and print it in the paper. A bare URL is not persistent: it is the single most common cause of a dead data link five years after publication. For chemistry / materials data, deposit in Zenodo, PubChem or the Cambridge Structural Database (CSD).","Deposit the data in a repository registered in re3data/FAIRsharing (a domain repository such as GEO, SRA, dbGaP, PRIDE, or a generalist such as Zenodo, Dryad, Dataverse) and name it explicitly in the paper. 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Cite the chemistry / materials repository accession (e.g. from Zenodo, PubChem or the Cambridge Structural Database (CSD)) in the reference list."],"model":"deepseek/deepseek-v4-flash","agent_version":"fair_agent_v8","fulltext_source":"unpaywall_pdf"},"fair_model":"deepseek/deepseek-v4-flash","fair_agent_version":"fair_agent_v8","fair_fulltext_source":"unpaywall_pdf","fair_has_llm":true,"fair_computed_at":"2026-07-20T12:32:17.006664Z","clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}