{"id":"https://openalex.org/W4409204723","doi":"https://doi.org/10.1186/s13321-025-00995-5","title":"AI/ML methodologies and the future-will they be successful in designing the next generation of new chemical entities?","display_name":"AI/ML methodologies and the future-will they be successful in designing the next generation of new chemical entities?","publication_year":2025,"publication_date":"2025-04-06","ids":{"openalex":"https://openalex.org/W4409204723","doi":"https://doi.org/10.1186/s13321-025-00995-5","pmid":"https://pubmed.ncbi.nlm.nih.gov/40189582"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-00995-5","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00995-5","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00995-5","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"letter","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00995-5","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5014787240","display_name":"Rachelle J. Bienstock","orcid":"https://orcid.org/0000-0001-5228-3610"},"institutions":[{"id":"https://openalex.org/I4210136724","display_name":"Institute of Computational Modeling","ror":"https://ror.org/047f8bv22","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210097085","https://openalex.org/I4210136724"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Rachelle J. Bienstock","raw_affiliation_strings":["RJB Computational Modeling LLC, Chapel Hill, NC, USA. rachelleb1@gmail.com"],"affiliations":[{"raw_affiliation_string":"RJB Computational Modeling LLC, Chapel Hill, NC, USA. rachelleb1@gmail.com","institution_ids":["https://openalex.org/I4210136724"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5014787240"],"corresponding_institution_ids":["https://openalex.org/I4210136724"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":9.5731,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.98031968,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"17","issue":"1","first_page":"46","last_page":"46"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"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":0.9984999895095825,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.977400004863739,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9390000104904175,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6875736713409424},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.5419799089431763},{"id":"https://openalex.org/keywords/management-science","display_name":"Management science","score":0.3393750488758087},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.10595923662185669}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6875736713409424},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.5419799089431763},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.3393750488758087},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.10595923662185669}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-00995-5","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00995-5","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00995-5","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:40189582","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40189582","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,"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":"Journal of cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:9176adc3ec6041a4934154d7155d6f3b","is_oa":true,"landing_page_url":"https://doaj.org/article/9176adc3ec6041a4934154d7155d6f3b","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-6 (2025)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:10786788","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11974048","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,"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-00995-5","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00995-5","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00995-5","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4409204723.pdf","grobid_xml":"https://content.openalex.org/works/W4409204723.grobid-xml"},"referenced_works_count":20,"referenced_works":["https://openalex.org/W3007309629","https://openalex.org/W4205967793","https://openalex.org/W4294921043","https://openalex.org/W4307722378","https://openalex.org/W4318912574","https://openalex.org/W4323652503","https://openalex.org/W4389696354","https://openalex.org/W4391544324","https://openalex.org/W4392596618","https://openalex.org/W4393397025","https://openalex.org/W4396721167","https://openalex.org/W4401387286","https://openalex.org/W4403691894","https://openalex.org/W4405083074","https://openalex.org/W4405268967","https://openalex.org/W4405720113","https://openalex.org/W4406385470","https://openalex.org/W4406385633","https://openalex.org/W4407956626","https://openalex.org/W4408863954"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"Cheminformatics":[0],"and":[1,13,52,54,57,61,77,90,121],"chemical":[2,24,33,72],"databases":[3],"are":[4,18,82,113,124],"essential":[5],"to":[6,86],"drug":[7,37],"discovery.":[8],"However,":[9],"machine":[10],"learning":[11],"(ML)":[12],"artificial":[14],"intelligence":[15],"(AI)":[16],"methodologies":[17,70],"changing":[19],"the":[20,30,43,106,117,130],"way":[21],"in":[22,36,47,74,95],"which":[23],"data":[25,34],"is":[26],"used.":[27],"How":[28,41],"will":[29],"use":[31],"of":[32],"change":[35],"discovery":[38],"moving":[39],"forward?":[40],"do":[42],"new":[44,68],"ML":[45,69,101],"methods":[46,89,103,123],"molecular":[48],"property":[49],"prediction,":[50],"hit":[51],"lead":[53],"target":[55],"identification":[56],"structure":[58],"prediction":[59],"differ":[60],"compare":[62],"with":[63],"previous":[64],"computational":[65,79],"methods?":[66],"Will":[67],"improve":[71],"diversity":[73],"ligand":[75],"design,":[76],"offer":[78,92,129],"enhancements.":[80],"There":[81],"still":[83],"many":[84],"advantages":[85],"physics":[87],"based":[88,98],"they":[91],"something":[93],"lacking":[94],"ML/":[96],"AI":[97],"methods.":[99],"Additionally,":[100],"training":[102],"often":[104],"give":[105],"best":[107],"results":[108],"when":[109,133],"experimental":[110,122],"assay":[111],"measurements":[112],"fed":[114],"back":[115],"into":[116],"model.":[118],"Often":[119],"modeling":[120],"not":[125],"diametrically":[126],"opposed":[127],"but":[128],"greatest":[131],"advantage":[132],"used":[134],"complementary.":[135]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5}],"updated_date":"2026-04-17T18:11:37.981687","created_date":"2025-10-10T00:00:00"}