{"id":"https://openalex.org/W7125713445","doi":"https://doi.org/10.1021/acsomega.5c08828","title":"Big Data for Drug Discovery: Some Historical Landscape, Considerations, and Applications for a Medicinal Chemist","display_name":"Big Data for Drug Discovery: Some Historical Landscape, Considerations, and Applications for a Medicinal Chemist","publication_year":2026,"publication_date":"2026-01-26","ids":{"openalex":"https://openalex.org/W7125713445","doi":"https://doi.org/10.1021/acsomega.5c08828","pmid":"https://pubmed.ncbi.nlm.nih.gov/41696324"},"language":"en","primary_location":{"id":"doi:10.1021/acsomega.5c08828","doi":"https://doi.org/10.1021/acsomega.5c08828","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acsomega.5c08828","pdf_url":null,"source":{"id":"https://openalex.org/S4210239500","display_name":"ACS Omega","issn_l":"2470-1343","issn":["2470-1343"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","ki-jl-1","norway-1"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1021/acsomega.5c08828","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5123820699","display_name":"Jo\u00e3o A. L. de Lima","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I122140584","display_name":"Universidade Federal do Rio de Janeiro","ror":"https://ror.org/03490as77","country_code":"BR","type":"education","lineage":["https://openalex.org/I122140584"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Jo\u00e3o A. L. de Lima","raw_affiliation_strings":["Institute of Biomedical Science, Federal University of Rio de Janeiro, Avenue Carlos Chagas Filho 373, CCS, Block B Room B14 Rio de Janeiro, Rio de Janeiro 21941-902, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Biomedical Science, Federal University of Rio de Janeiro, Avenue Carlos Chagas Filho 373, CCS, Block B Room B14 Rio de Janeiro, Rio de Janeiro 21941-902, Brazil","institution_ids":["https://openalex.org/I122140584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089751708","display_name":"Lucas Silva Franco","orcid":"https://orcid.org/0000-0002-0121-3011","observed_orcids":["https://orcid.org/0000-0002-0121-3011"]},"institutions":[{"id":"https://openalex.org/I122140584","display_name":"Universidade Federal do Rio de Janeiro","ror":"https://ror.org/03490as77","country_code":"BR","type":"education","lineage":["https://openalex.org/I122140584"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Lucas Silva Franco","raw_affiliation_strings":["Institute of Biomedical Science, Federal University of Rio de Janeiro, Avenue Carlos Chagas Filho 373, CCS, Block B Room B14 Rio de Janeiro, Rio de Janeiro 21941-902, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-0121-3011","affiliations":[{"raw_affiliation_string":"Institute of Biomedical Science, Federal University of Rio de Janeiro, Avenue Carlos Chagas Filho 373, CCS, Block B Room B14 Rio de Janeiro, Rio de Janeiro 21941-902, Brazil","institution_ids":["https://openalex.org/I122140584"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025418295","display_name":"L\u0131\u0301dia Moreira Lima","orcid":"https://orcid.org/0000-0002-8625-6351","observed_orcids":["https://orcid.org/0000-0002-8625-6351"]},"institutions":[{"id":"https://openalex.org/I122140584","display_name":"Universidade Federal do Rio de Janeiro","ror":"https://ror.org/03490as77","country_code":"BR","type":"education","lineage":["https://openalex.org/I122140584"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"L\u00eddia M. Lima","raw_affiliation_strings":["Institute of Biomedical Science, Federal University of Rio de Janeiro, Avenue Carlos Chagas Filho 373, CCS, Block B Room B14 Rio de Janeiro, Rio de Janeiro 21941-902, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-8625-6351","affiliations":[{"raw_affiliation_string":"Institute of Biomedical Science, Federal University of Rio de Janeiro, Avenue Carlos Chagas Filho 373, CCS, Block B Room B14 Rio de Janeiro, Rio de Janeiro 21941-902, Brazil","institution_ids":["https://openalex.org/I122140584"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I122140584"],"apc_list":{"value":1935,"currency":"USD","value_usd":1935},"apc_paid":{"value":1935,"currency":"USD","value_usd":1935},"fwci":3.6898,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.88733659,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":96},"biblio":{"volume":"11","issue":"5","first_page":"6817","last_page":"6833"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13656","display_name":"Science, Research, and Medicine","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2743","display_name":"Reproductive Medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T14280","display_name":"Big Data Technologies and Applications","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/big-data","display_name":"big data","score":0.8190000057220459},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"drug discovery","score":0.9959999918937683},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"artificial intelligence","score":0.6489999890327454},{"id":"https://openalex.org/keywords/large-language-models","display_name":"large language models","score":0.9869999885559082},{"id":"https://openalex.org/keywords/medicinal-chemistry","display_name":"medicinal chemistry","score":0.6029999852180481},{"id":"https://openalex.org/keywords/multi-omics-integration","display_name":"multi-omics integration","score":0.6949999928474426},{"id":"https://openalex.org/keywords/hit-identification","display_name":"hit identification","score":0.4880000054836273},{"id":"https://openalex.org/keywords/drug-repurposing","display_name":"drug repurposing","score":0.8069999814033508},{"id":"https://openalex.org/keywords/rational-molecular-design","display_name":"rational molecular design","score":0.6150000095367432},{"id":"https://openalex.org/keywords/pharmacokinetics","display_name":"pharmacokinetics","score":0.6159999966621399},{"id":"https://openalex.org/keywords/pharmacodynamics","display_name":"pharmacodynamics","score":0.6389999985694885},{"id":"https://openalex.org/keywords/high-throughput-screening","display_name":"high-throughput screening","score":0.7839999794960022},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"combinatorial chemistry","score":0.9739999771118164},{"id":"https://openalex.org/keywords/personalized-treatment","display_name":"personalized treatment","score":0.7160000205039978},{"id":"https://openalex.org/keywords/human-ai-relationship","display_name":"human-AI relationship","score":0.675000011920929},{"id":"https://openalex.org/keywords/chatgpt","display_name":"ChatGPT","score":0.6399999856948853},{"id":"https://openalex.org/keywords/history-of-drug-discovery","display_name":"history of drug discovery","score":0.7440000176429749}],"concepts":[{"id":"https://openalex.org/C75684735","wikidata":"https://www.wikidata.org/wiki/Q858810","display_name":"Big data","level":2,"score":0.7509999871253967},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.7311999797821045},{"id":"https://openalex.org/C2778012447","wikidata":"https://www.wikidata.org/wiki/Q1034415","display_name":"Scope (computer science)","level":2,"score":0.6148999929428101},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.6011000275611877},{"id":"https://openalex.org/C2780616401","wikidata":"https://www.wikidata.org/wiki/Q1133673","display_name":"Cornerstone","level":2,"score":0.5999000072479248},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.519599974155426},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.5145000219345093},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4629000127315521},{"id":"https://openalex.org/C72634772","wikidata":"https://www.wikidata.org/wiki/Q386824","display_name":"Data integration","level":2,"score":0.4602999985218048},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.44929999113082886},{"id":"https://openalex.org/C2779714115","wikidata":"https://www.wikidata.org/wiki/Q593644","display_name":"Chemist","level":2,"score":0.40400001406669617},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.39820000529289246},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.3896999955177307},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.38179999589920044},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.33660000562667847},{"id":"https://openalex.org/C2778917124","wikidata":"https://www.wikidata.org/wiki/Q7309705","display_name":"Regulatory science","level":2,"score":0.3343999981880188},{"id":"https://openalex.org/C182306322","wikidata":"https://www.wikidata.org/wiki/Q1779371","display_name":"Order (exchange)","level":2,"score":0.3034999966621399},{"id":"https://openalex.org/C55587333","wikidata":"https://www.wikidata.org/wiki/Q1133029","display_name":"Engineering ethics","level":1,"score":0.2921999990940094},{"id":"https://openalex.org/C163763905","wikidata":"https://www.wikidata.org/wiki/Q17075943","display_name":"Precision medicine","level":2,"score":0.28540000319480896},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.27709999680519104},{"id":"https://openalex.org/C200288055","wikidata":"https://www.wikidata.org/wiki/Q2621792","display_name":"Element (criminal law)","level":2,"score":0.27630001306533813},{"id":"https://openalex.org/C2779652045","wikidata":"https://www.wikidata.org/wiki/Q507443","display_name":"Pharmaceutical industry","level":2,"score":0.2759999930858612},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.2757999897003174},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.27410000562667847},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2694000005722046},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.266400009393692},{"id":"https://openalex.org/C4438859","wikidata":"https://www.wikidata.org/wiki/Q186117","display_name":"Timeline","level":2,"score":0.26350000500679016},{"id":"https://openalex.org/C33326189","wikidata":"https://www.wikidata.org/wiki/Q17092450","display_name":"Information integration","level":2,"score":0.2556000053882599}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1021/acsomega.5c08828","doi":"https://doi.org/10.1021/acsomega.5c08828","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acsomega.5c08828","pdf_url":null,"source":{"id":"https://openalex.org/S4210239500","display_name":"ACS Omega","issn_l":"2470-1343","issn":["2470-1343"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","ki-jl-1","norway-1"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"journal-article"},{"id":"pmid:41696324","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41696324","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS omega","raw_type":"Journal Article"},{"id":"pmh:oai:europepmc.org:11709751","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12903145","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:2e099e2976a34c068cedf0055f57c3da","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/2e099e2976a34c068cedf0055f57c3da","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ACS Omega, Vol 11, Iss 5, Pp 6817-6833 (2026)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12903145","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12903145/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ACS Omega","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acsomega.5c08828","doi":"https://doi.org/10.1021/acsomega.5c08828","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acsomega.5c08828","pdf_url":null,"source":{"id":"https://openalex.org/S4210239500","display_name":"ACS Omega","issn_l":"2470-1343","issn":["2470-1343"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","ki-jl-1","norway-1"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.4000000059604645}],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G4097611609","display_name":null,"funder_award_id":"#465.249/2014-0","funder_id":"https://openalex.org/F4320324073","funder_display_name":"Instituto Nacional de Ci\u00eancia e Tecnologia de F\u00e1rmacos e Medicamentos"},{"id":"https://openalex.org/G8745417208","display_name":null,"funder_award_id":"115866/2023-0","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"},{"id":"https://openalex.org/F4320322749","display_name":"Funda\u00e7\u00e3o Carlos Chagas Filho de Amparo \u00e0 Pesquisa do Estado do Rio de Janeiro","ror":"https://ror.org/03kk0s825"},{"id":"https://openalex.org/F4320324073","display_name":"Instituto Nacional de Ci\u00eancia e Tecnologia de F\u00e1rmacos e Medicamentos","ror":"https://ror.org/053efsj20"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":180,"referenced_works":["https://openalex.org/W913702437","https://openalex.org/W1541250240","https://openalex.org/W1754042689","https://openalex.org/W1905631127","https://openalex.org/W2021954847","https://openalex.org/W2035393380","https://openalex.org/W2044936551","https://openalex.org/W2055410245","https://openalex.org/W2060153789","https://openalex.org/W2063414332","https://openalex.org/W2068171522","https://openalex.org/W2074886859","https://openalex.org/W2082302018","https://openalex.org/W2100811683","https://openalex.org/W2131307433","https://openalex.org/W2137479650","https://openalex.org/W2153411138","https://openalex.org/W2159128662","https://openalex.org/W2161160262","https://openalex.org/W2264671791","https://openalex.org/W2276034055","https://openalex.org/W2295141767","https://openalex.org/W2295182096","https://openalex.org/W2299524381","https://openalex.org/W2303147257","https://openalex.org/W2304640842","https://openalex.org/W2320656788","https://openalex.org/W2322633051","https://openalex.org/W2325811289","https://openalex.org/W2344648979","https://openalex.org/W2345900262","https://openalex.org/W2478602411","https://openalex.org/W2478815458","https://openalex.org/W2509156177","https://openalex.org/W2516686615","https://openalex.org/W2518838044","https://openalex.org/W2532619499","https://openalex.org/W2559777733","https://openalex.org/W2565379041","https://openalex.org/W2574912984","https://openalex.org/W2588050043","https://openalex.org/W2588408640","https://openalex.org/W2593984551","https://openalex.org/W2605311545","https://openalex.org/W2609462956","https://openalex.org/W2732692660","https://openalex.org/W2735869434","https://openalex.org/W2736217281","https://openalex.org/W2750480970","https://openalex.org/W2762210514","https://openalex.org/W2763482850","https://openalex.org/W2766178498","https://openalex.org/W2768669723","https://openalex.org/W2791657723","https://openalex.org/W2791678506","https://openalex.org/W2792163150","https://openalex.org/W2793826631","https://openalex.org/W2794772312","https://openalex.org/W2804163281","https://openalex.org/W2804288893","https://openalex.org/W2807209585","https://openalex.org/W2809759621","https://openalex.org/W2809927589","https://openalex.org/W2811307000","https://openalex.org/W2859976759","https://openalex.org/W2888204870","https://openalex.org/W2888840714","https://openalex.org/W2890240722","https://openalex.org/W2900113811","https://openalex.org/W2902820054","https://openalex.org/W2909827435","https://openalex.org/W2919089713","https://openalex.org/W2920835902","https://openalex.org/W2937915938","https://openalex.org/W2946147212","https://openalex.org/W2948831670","https://openalex.org/W2953216366","https://openalex.org/W2962471481","https://openalex.org/W2969663096","https://openalex.org/W2972497960","https://openalex.org/W2980396873","https://openalex.org/W2980583144","https://openalex.org/W2981587771","https://openalex.org/W2986041539","https://openalex.org/W2987091515","https://openalex.org/W2992494672","https://openalex.org/W2998596150","https://openalex.org/W3004729924","https://openalex.org/W3004834597","https://openalex.org/W3013954280","https://openalex.org/W3017343831","https://openalex.org/W3019897091","https://openalex.org/W3023042104","https://openalex.org/W3023658436","https://openalex.org/W3032740498","https://openalex.org/W3041306552","https://openalex.org/W3099252273","https://openalex.org/W3105475584","https://openalex.org/W3134893316","https://openalex.org/W3147396265","https://openalex.org/W3164283943","https://openalex.org/W3172825434","https://openalex.org/W3173957093","https://openalex.org/W3178273823","https://openalex.org/W3183918461","https://openalex.org/W3189831819","https://openalex.org/W3202136137","https://openalex.org/W3204865406","https://openalex.org/W3212434214","https://openalex.org/W4200098147","https://openalex.org/W4200417934","https://openalex.org/W4205876197","https://openalex.org/W4205947413","https://openalex.org/W4207047650","https://openalex.org/W4213149192","https://openalex.org/W4214658698","https://openalex.org/W4223889031","https://openalex.org/W4223937330","https://openalex.org/W4224217781","https://openalex.org/W4224232334","https://openalex.org/W4225397395","https://openalex.org/W4230640326","https://openalex.org/W4244342692","https://openalex.org/W4247001379","https://openalex.org/W4280496215","https://openalex.org/W4281818418","https://openalex.org/W4283796972","https://openalex.org/W4285077818","https://openalex.org/W4295755616","https://openalex.org/W4308834828","https://openalex.org/W4309013036","https://openalex.org/W4309413039","https://openalex.org/W4309908854","https://openalex.org/W4310965502","https://openalex.org/W4311771719","https://openalex.org/W4317625850","https://openalex.org/W4319020236","https://openalex.org/W4320001353","https://openalex.org/W4367676153","https://openalex.org/W4377013690","https://openalex.org/W4381511743","https://openalex.org/W4385575567","https://openalex.org/W4386170274","https://openalex.org/W4386697152","https://openalex.org/W4386757769","https://openalex.org/W4387067662","https://openalex.org/W4388425414","https://openalex.org/W4388665785","https://openalex.org/W4389617061","https://openalex.org/W4389804513","https://openalex.org/W4390110459","https://openalex.org/W4391364358","https://openalex.org/W4391850264","https://openalex.org/W4392354878","https://openalex.org/W4392388062","https://openalex.org/W4393233561","https://openalex.org/W4396708156","https://openalex.org/W4396721167","https://openalex.org/W4397001794","https://openalex.org/W4399056764","https://openalex.org/W4399393193","https://openalex.org/W4399802638","https://openalex.org/W4400831251","https://openalex.org/W4400959560","https://openalex.org/W4401165605","https://openalex.org/W4401315135","https://openalex.org/W4401417795","https://openalex.org/W4401521481","https://openalex.org/W4403735361","https://openalex.org/W4403873163","https://openalex.org/W4404058028","https://openalex.org/W4404797546","https://openalex.org/W4406191849","https://openalex.org/W4406406422","https://openalex.org/W4407138342","https://openalex.org/W4408724900","https://openalex.org/W4409335926","https://openalex.org/W4410760392","https://openalex.org/W4410910643","https://openalex.org/W4412588924"],"related_works":[],"abstract_inverted_index":{"Big":[0],"Data":[1],"(BD)":[2],"has":[3,203,275],"the":[4,8,23,31,36,59,66,73,89,107,159,163,173,176,196,206,219,234,247,261,264,282],"potential":[5],"to":[6,123,192,225,255],"transform":[7],"process":[9],"of":[10,15,26,33,38,61,68,75,91,109,120,126,165,175,179,187,198,208,216,230,249,263,279,285],"drug":[11,127,156],"discovery.":[12,157],"The":[13,118],"integration":[14,74,83],"chemical,":[16],"biological,":[17],"pharmacological,":[18],"and":[19,35,48,78,87,101,115,132,154,167,182,272,287],"clinical":[20,133],"information":[21],"facilitates":[22],"expeditious":[24],"conception":[25],"high-value":[27],"projects,":[28],"thereby":[29,64],"enhancing":[30],"identification":[32,67,108],"hits":[34],"generation":[37,207],"superior":[39],"leads":[40],"or":[41],"repositioned":[42],"candidates":[43],"while":[44],"concomitantly":[45],"reducing":[46],"time":[47],"costs.":[49],"In":[50],"this":[51,267],"review,":[52],"we":[53],"demonstrate":[54,233],"that":[55,111,137,190],"BD":[56,105,121,138,166],"extends":[57,122],"beyond":[58],"scope":[60],"ligand":[62],"discovery,":[63],"supporting":[65],"novel":[69],"pharmacological":[70],"targets":[71],"through":[72],"genomic,":[76],"proteomic,":[77],"metabolomic":[79],"data":[80,181,224],"sets.":[81],"This":[82,135],"adds":[84],"further":[85],"depth":[86],"guides":[88],"development":[90],"individualized":[92],"therapies.":[93],"When":[94],"combined":[95],"with":[96],"combinatorial":[97],"chemistry,":[98],"high-throughput":[99],"screening,":[100],"artificial":[102],"intelligence":[103],"(AI),":[104],"expedites":[106],"compounds":[110],"exhibit":[112],"optimal":[113],"pharmacokinetic":[114],"pharmacodynamic":[116],"profiles.":[117],"impact":[119,174],"later":[124],"stages":[125],"development,":[128],"including":[129],"regulatory":[130],"evaluation":[131],"translation.":[134],"demonstrates":[136],"is":[139],"no":[140],"longer":[141],"a":[142,146,185,213,257,277],"supplementary":[143],"tool":[144],"but":[145],"cornerstone":[147],"for":[148,222,236],"rational":[149],"molecular":[150],"design,":[151],"predictive":[152],"modeling,":[153],"data-driven":[155],"Although":[158],"benefits":[160],"generated":[161],"by":[162],"use":[164,178],"AI":[168],"in":[169,205,253],"MedChem":[170],"are":[171],"evident,":[172],"widespread":[177],"these":[180,231,241],"tools":[183,242],"raises":[184],"series":[186],"philosophical":[188],"questions":[189],"need":[191,235],"be":[193,226,244],"discussed":[194],"since":[195,281],"popularization":[197],"large":[199],"language":[200],"models":[201],"(LLMs)":[202],"resulted":[204],"promiscuous":[209],"data,":[210],"which,":[211],"from":[212],"scientific":[214],"point":[215],"view,":[217],"lacks":[218],"criteria":[220],"necessary":[221],"such":[223],"considered":[227],"meaningful.":[228],"All":[229],"factors":[232],"intentional":[237],"dialogue":[238],"on":[239,260],"how":[240],"should":[243],"applied":[245],"within":[246],"hermeneutics":[248],"biomedical":[250],"sciences":[251],"themselves,":[252],"order":[254],"ensure":[256],"lucid":[258],"discussion":[259],"nature":[262],"method,":[265],"harmonizing":[266],"apparent":[268],"tension":[269],"between":[270],"human":[271],"AI,":[273],"which":[274],"been":[276],"source":[278],"controversy":[280],"exponential":[283],"rise":[284],"ChatGPT":[286],"various":[288],"other":[289],"LLMs.":[290]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-08-30T07:30:35.949966","created_date":"2026-01-27T00:00:00"}