{"id":"https://openalex.org/W4393036333","doi":"https://doi.org/10.1186/s13321-024-00829-w","title":"Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery","display_name":"Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery","publication_year":2024,"publication_date":"2024-03-21","ids":{"openalex":"https://openalex.org/W4393036333","doi":"https://doi.org/10.1186/s13321-024-00829-w","pmid":"https://pubmed.ncbi.nlm.nih.gov/38515171"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-024-00829-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00829-w","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00829-w","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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00829-w","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038792993","display_name":"Lingling Shen","orcid":"https://orcid.org/0009-0003-3925-7479"},"institutions":[{"id":"https://openalex.org/I4210091341","display_name":"Novartis (China)","ror":"https://ror.org/00fxgea47","country_code":"CN","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210091341"]},{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"Lingling Shen","raw_affiliation_strings":["Novartis Biomedical Research, Cambridge, MA, 02139, USA. lingling.shen@novartis.com","Novartis Biomedical Research, Cambridge, MA, 02139, USA"],"raw_orcid":"https://orcid.org/0009-0003-3925-7479","affiliations":[{"raw_affiliation_string":"Novartis Biomedical Research, Cambridge, MA, 02139, USA. lingling.shen@novartis.com","institution_ids":["https://openalex.org/I4210091341"]},{"raw_affiliation_string":"Novartis Biomedical Research, Cambridge, MA, 02139, USA","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113435078","display_name":"Jian Fang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jian Fang","raw_affiliation_strings":["Novartis Biomedical Research, Cambridge, MA, 02139, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Biomedical Research, Cambridge, MA, 02139, USA","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100404436","display_name":"Lulu Liu","orcid":"https://orcid.org/0000-0001-5227-7923"},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lulu Liu","raw_affiliation_strings":["Novartis Biomedical Research, Cambridge, MA, 02139, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Biomedical Research, Cambridge, MA, 02139, USA","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Fei Yang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Fei Yang","raw_affiliation_strings":["Novartis Biomedical Research, Cambridge, MA, 02139, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Biomedical Research, Cambridge, MA, 02139, USA","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009211876","display_name":"Jeremy L. Jenkins","orcid":"https://orcid.org/0000-0001-9795-0771"},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeremy L. Jenkins","raw_affiliation_strings":["Novartis Biomedical Research, Cambridge, MA, 02139, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Biomedical Research, Cambridge, MA, 02139, USA","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027055362","display_name":"Peter S. Kutchukian","orcid":"https://orcid.org/0000-0002-5684-1971"},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peter S. Kutchukian","raw_affiliation_strings":["Novartis Biomedical Research, Cambridge, MA, 02139, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Biomedical Research, Cambridge, MA, 02139, USA","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049005810","display_name":"He Wang","orcid":"https://orcid.org/0000-0003-4144-9122"},"institutions":[{"id":"https://openalex.org/I4210091341","display_name":"Novartis (China)","ror":"https://ror.org/00fxgea47","country_code":"CN","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210091341"]},{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"He Wang","raw_affiliation_strings":["Novartis Biomedical Research, Cambridge, MA, 02139, USA. he.wang@novartis.com","Novartis Biomedical Research, Cambridge, MA, 02139, USA"],"raw_orcid":"https://orcid.org/0000-0003-4144-9122","affiliations":[{"raw_affiliation_string":"Novartis Biomedical Research, Cambridge, MA, 02139, USA. he.wang@novartis.com","institution_ids":["https://openalex.org/I4210091341"]},{"raw_affiliation_string":"Novartis Biomedical Research, Cambridge, MA, 02139, USA","institution_ids":["https://openalex.org/I4210117619"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5038792993","https://openalex.org/A5049005810"],"corresponding_institution_ids":["https://openalex.org/I4210091341","https://openalex.org/I4210117619"],"apc_list":{"value":2190,"currency":"USD","value_usd":2190},"apc_paid":{"value":2190,"currency":"USD","value_usd":2190},"fwci":14.0223,"has_fulltext":true,"cited_by_count":19,"citation_normalized_percentile":{"value":0.98423399,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"16","issue":"1","first_page":"33","last_page":"33"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9887999892234802,"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"}},"topics":[{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9887999892234802,"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"}},{"id":"https://openalex.org/T12859","display_name":"Cell Image Analysis Techniques","score":0.9861000180244446,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9495999813079834,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.8407902717590332},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.8289721012115479},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7101609110832214},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6711218953132629},{"id":"https://openalex.org/keywords/pipeline","display_name":"Pipeline (software)","score":0.4889151155948639},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.4812202751636505},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.47960126399993896},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.47374093532562256},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.4437046945095062},{"id":"https://openalex.org/keywords/business-process-discovery","display_name":"Business process discovery","score":0.41078606247901917},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.40834659337997437},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.32836559414863586},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.27574753761291504},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2526450753211975},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.16712981462478638},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.14999547600746155},{"id":"https://openalex.org/keywords/work-in-process","display_name":"Work in process","score":0.14196261763572693},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.1039513349533081},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.10052582621574402},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08389624953269958}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.8407902717590332},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.8289721012115479},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7101609110832214},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6711218953132629},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.4889151155948639},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.4812202751636505},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.47960126399993896},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.47374093532562256},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.4437046945095062},{"id":"https://openalex.org/C93453677","wikidata":"https://www.wikidata.org/wiki/Q1017580","display_name":"Business process discovery","level":5,"score":0.41078606247901917},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.40834659337997437},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.32836559414863586},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.27574753761291504},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2526450753211975},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.16712981462478638},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.14999547600746155},{"id":"https://openalex.org/C174998907","wikidata":"https://www.wikidata.org/wiki/Q357662","display_name":"Work in process","level":2,"score":0.14196261763572693},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.1039513349533081},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.10052582621574402},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08389624953269958},{"id":"https://openalex.org/C85345410","wikidata":"https://www.wikidata.org/wiki/Q851587","display_name":"Business process","level":3,"score":0.0},{"id":"https://openalex.org/C207505557","wikidata":"https://www.wikidata.org/wiki/Q4374012","display_name":"Business process modeling","level":4,"score":0.0},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-024-00829-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00829-w","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00829-w","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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:38515171","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38515171","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:3862345979da4f6a9f6a00a5c376a88d","is_oa":true,"landing_page_url":"https://doaj.org/article/3862345979da4f6a9f6a00a5c376a88d","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,"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":"Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-17 (2024)","raw_type":"article"},{"id":"pmh:oai:oak.novartis.com:50807","is_oa":true,"landing_page_url":"https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00829-w","pdf_url":null,"source":{"id":"https://openalex.org/S4306400709","display_name":"The Novartis Repository (Novartis)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1283582996","host_organization_name":"Novartis (Switzerland)","host_organization_lineage":["https://openalex.org/I1283582996"],"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":"","raw_type":"Article"}],"best_oa_location":{"id":"doi:10.1186/s13321-024-00829-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00829-w","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00829-w","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","license_id":"https://openalex.org/licenses/cc-by","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":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4393036333.pdf"},"referenced_works_count":48,"referenced_works":["https://openalex.org/W1500036797","https://openalex.org/W1848866248","https://openalex.org/W2005386196","https://openalex.org/W2027065525","https://openalex.org/W2033314834","https://openalex.org/W2034192743","https://openalex.org/W2034549041","https://openalex.org/W2039197391","https://openalex.org/W2041755933","https://openalex.org/W2060531713","https://openalex.org/W2066273100","https://openalex.org/W2073347761","https://openalex.org/W2075186867","https://openalex.org/W2160592148","https://openalex.org/W2290195878","https://openalex.org/W2529996553","https://openalex.org/W2747592475","https://openalex.org/W2761872853","https://openalex.org/W2790205835","https://openalex.org/W2883583109","https://openalex.org/W2892857541","https://openalex.org/W2937307539","https://openalex.org/W2948831670","https://openalex.org/W2956880994","https://openalex.org/W2956961449","https://openalex.org/W2963028280","https://openalex.org/W2963445908","https://openalex.org/W2971690404","https://openalex.org/W2972499938","https://openalex.org/W2988685436","https://openalex.org/W2989615256","https://openalex.org/W2990781099","https://openalex.org/W2991736596","https://openalex.org/W3013483271","https://openalex.org/W3023192521","https://openalex.org/W3093687066","https://openalex.org/W3097605476","https://openalex.org/W3097842688","https://openalex.org/W3098269892","https://openalex.org/W3128928362","https://openalex.org/W3153418506","https://openalex.org/W3184271832","https://openalex.org/W4252520800","https://openalex.org/W4256038730","https://openalex.org/W4301730562","https://openalex.org/W4308834802","https://openalex.org/W4313453423","https://openalex.org/W4380359300"],"related_works":["https://openalex.org/W4362464865","https://openalex.org/W2098840560","https://openalex.org/W4302604134","https://openalex.org/W2768880727","https://openalex.org/W2621548818","https://openalex.org/W2113146994","https://openalex.org/W2073081213","https://openalex.org/W4365211920","https://openalex.org/W3014948380","https://openalex.org/W4380551139"],"abstract_inverted_index":{"We":[0],"present":[1],"a":[2,25,73,80,100,133],"user-friendly":[3],"molecular":[4],"generative":[5,28,121],"pipeline":[6],"called":[7],"Pocket":[8,113],"Crafter,":[9],"specifically":[10],"designed":[11],"to":[12,60],"facilitate":[13],"hit":[14,64,141],"finding":[15],"activity":[16,107],"in":[17,39,99,108,136],"the":[18,33,43,89,125],"drug":[19,138],"discovery":[20,139],"process.":[21],"This":[22],"workflow":[23,123],"utilized":[24],"three-dimensional":[26],"(3D)":[27],"modeling":[29],"method":[30],"Pocket2Mol,":[31],"for":[32,42,50,124,140],"de":[34],"novo":[35],"design":[36],"of":[37,76,127],"molecules":[38],"spatial":[40],"perspective":[41],"targeted":[44,81],"protein":[45],"structures,":[46],"followed":[47],"by":[48],"filters":[49],"chemical-physical":[51],"properties":[52],"and":[53,58,110],"drug-likeness,":[54],"structure-activity":[55],"relationship":[56],"analysis,":[57],"clustering":[59],"generate":[61],"top":[62],"virtual":[63,90],"scaffolds.":[65,91],"In":[66],"our":[67],"WDR5":[68],"case":[69],"study,":[70],"we":[71,93],"acquired":[72],"focused":[74],"set":[75],"2029":[77],"compounds":[78],"after":[79],"searching":[82],"within":[83],"Novartis":[84],"archived":[85],"library":[86],"based":[87],"on":[88],"Subsequently,":[92],"experimentally":[94],"profiled":[95],"these":[96],"compounds,":[97],"resulting":[98],"novel":[101],"chemical":[102,129],"scaffold":[103],"series":[104],"that":[105],"demonstrated":[106],"biochemical":[109],"biophysical":[111],"assays.":[112],"Crafter":[114],"successfully":[115],"prototyped":[116],"an":[117],"effective":[118],"end-to-end":[119],"3D":[120],"chemistry-based":[122],"exploration":[126],"new":[128],"scaffolds,":[130],"which":[131],"represents":[132],"promising":[134],"approach":[135],"early":[137],"identification.":[142]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":1}],"updated_date":"2026-08-01T09:00:35.917206","created_date":"2025-10-10T00:00:00"}