{"id":"https://openalex.org/W7128471261","doi":"https://doi.org/10.1021/acs.jcim.6c00014","title":"WeMol: A Cloud-Based and Zero-Code Platform for AI-Driven Molecular Design and Simulation","display_name":"WeMol: A Cloud-Based and Zero-Code Platform for AI-Driven Molecular Design and Simulation","publication_year":2026,"publication_date":"2026-02-11","ids":{"openalex":"https://openalex.org/W7128471261","doi":"https://doi.org/10.1021/acs.jcim.6c00014","pmid":"https://pubmed.ncbi.nlm.nih.gov/41668343"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6c00014","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00014","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5045729326","display_name":"Haihan Liu","orcid":"https://orcid.org/0009-0007-3308-6479"},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]},{"id":"https://openalex.org/I2799435774","display_name":"State Administration of Traditional Chinese Medicine of the People's Republic of China","ror":"https://ror.org/003cpqh10","country_code":"CN","type":"government","lineage":["https://openalex.org/I271893122","https://openalex.org/I2799435774","https://openalex.org/I4210127390"]},{"id":"https://openalex.org/I4210098117","display_name":"Coconut Research Institute","ror":"https://ror.org/00xjqd715","country_code":"CN","type":"facility","lineage":["https://openalex.org/I107851509","https://openalex.org/I4210098117","https://openalex.org/I4210127390","https://openalex.org/I4210151987"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haihan Liu","raw_affiliation_strings":["Department of Medicinal Chemistry, State Key Laboratory of Discovery and Utilization of Functional Components in Traditional Chinese Medicine, Shandong Key Laboratory of Druggability Optimization and Evaluation for Lead Compounds, Shandong Basic Science Academic Special Zone/Research Center (Pharmacy), School of Pharmaceutical Sciences, Cheelo College of Medicine","Shandong University","Wecomput Technology Co., Ltd"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, State Key Laboratory of Discovery and Utilization of Functional Components in Traditional Chinese Medicine, Shandong Key Laboratory of Druggability Optimization and Evaluation for Lead Compounds, Shandong Basic Science Academic Special Zone/Research Center (Pharmacy), School of Pharmaceutical Sciences, Cheelo College of Medicine","institution_ids":["https://openalex.org/I2799435774"]},{"raw_affiliation_string":"Shandong University","institution_ids":["https://openalex.org/I154099455"]},{"raw_affiliation_string":"Wecomput Technology Co., Ltd","institution_ids":["https://openalex.org/I4210098117"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110249372","display_name":"Xiaoli Yan","orcid":"https://orcid.org/0000-0003-0733-2561"},"institutions":[{"id":"https://openalex.org/I4210098117","display_name":"Coconut Research Institute","ror":"https://ror.org/00xjqd715","country_code":"CN","type":"facility","lineage":["https://openalex.org/I107851509","https://openalex.org/I4210098117","https://openalex.org/I4210127390","https://openalex.org/I4210151987"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xin Yan","raw_affiliation_strings":["Wecomput Technology Co., Ltd"],"affiliations":[{"raw_affiliation_string":"Wecomput Technology Co., Ltd","institution_ids":["https://openalex.org/I4210098117"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125547201","display_name":"Hao Fang","orcid":null},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]},{"id":"https://openalex.org/I2799435774","display_name":"State Administration of Traditional Chinese Medicine of the People's Republic of China","ror":"https://ror.org/003cpqh10","country_code":"CN","type":"government","lineage":["https://openalex.org/I271893122","https://openalex.org/I2799435774","https://openalex.org/I4210127390"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hao Fang","raw_affiliation_strings":["Department of Medicinal Chemistry, State Key Laboratory of Discovery and Utilization of Functional Components in Traditional Chinese Medicine, Shandong Key Laboratory of Druggability Optimization and Evaluation for Lead Compounds, Shandong Basic Science Academic Special Zone/Research Center (Pharmacy), School of Pharmaceutical Sciences, Cheelo College of Medicine","Shandong University"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, State Key Laboratory of Discovery and Utilization of Functional Components in Traditional Chinese Medicine, Shandong Key Laboratory of Druggability Optimization and Evaluation for Lead Compounds, Shandong Basic Science Academic Special Zone/Research Center (Pharmacy), School of Pharmaceutical Sciences, Cheelo College of Medicine","institution_ids":["https://openalex.org/I2799435774"]},{"raw_affiliation_string":"Shandong University","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125595022","display_name":"Hu Ge","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098117","display_name":"Coconut Research Institute","ror":"https://ror.org/00xjqd715","country_code":"CN","type":"facility","lineage":["https://openalex.org/I107851509","https://openalex.org/I4210098117","https://openalex.org/I4210127390","https://openalex.org/I4210151987"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hu Ge","raw_affiliation_strings":["Wecomput Technology Co., Ltd"],"affiliations":[{"raw_affiliation_string":"Wecomput Technology Co., Ltd","institution_ids":["https://openalex.org/I4210098117"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5123496995","display_name":"Xuben Hou","orcid":null},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]},{"id":"https://openalex.org/I2799435774","display_name":"State Administration of Traditional Chinese Medicine of the People's Republic of China","ror":"https://ror.org/003cpqh10","country_code":"CN","type":"government","lineage":["https://openalex.org/I271893122","https://openalex.org/I2799435774","https://openalex.org/I4210127390"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xuben Hou","raw_affiliation_strings":["Department of Medicinal Chemistry, State Key Laboratory of Discovery and Utilization of Functional Components in Traditional Chinese Medicine, Shandong Key Laboratory of Druggability Optimization and Evaluation for Lead Compounds, Shandong Basic Science Academic Special Zone/Research Center (Pharmacy), School of Pharmaceutical Sciences, Cheelo College of Medicine","Shandong University"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, State Key Laboratory of Discovery and Utilization of Functional Components in Traditional Chinese Medicine, Shandong Key Laboratory of Druggability Optimization and Evaluation for Lead Compounds, Shandong Basic Science Academic Special Zone/Research Center (Pharmacy), School of Pharmaceutical Sciences, Cheelo College of Medicine","institution_ids":["https://openalex.org/I2799435774"]},{"raw_affiliation_string":"Shandong University","institution_ids":["https://openalex.org/I154099455"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5123496995","https://openalex.org/A5125547201","https://openalex.org/A5125595022"],"corresponding_institution_ids":["https://openalex.org/I154099455","https://openalex.org/I2799435774","https://openalex.org/I4210098117"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.66371681,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"4","first_page":"2369","last_page":"2381"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.7868000268936157,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.7868000268936157,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.16689999401569366,"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/T11986","display_name":"Scientific Computing and Data Management","score":0.01209999993443489,"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/construct","display_name":"Construct (python library)","score":0.6815000176429749},{"id":"https://openalex.org/keywords/interface","display_name":"Interface (matter)","score":0.5920000076293945},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.49639999866485596},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.4578999876976013},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.373199999332428},{"id":"https://openalex.org/keywords/user-interface","display_name":"User interface","score":0.3255999982357025}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7170000076293945},{"id":"https://openalex.org/C2780801425","wikidata":"https://www.wikidata.org/wiki/Q5164392","display_name":"Construct (python library)","level":2,"score":0.6815000176429749},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.5920000076293945},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.49639999866485596},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.4578999876976013},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.373199999332428},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.33399999141693115},{"id":"https://openalex.org/C89505385","wikidata":"https://www.wikidata.org/wiki/Q47146","display_name":"User interface","level":2,"score":0.3255999982357025},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.31679999828338623},{"id":"https://openalex.org/C107457646","wikidata":"https://www.wikidata.org/wiki/Q207434","display_name":"Human\u2013computer interaction","level":1,"score":0.3084000051021576},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.2930000126361847},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.28189998865127563},{"id":"https://openalex.org/C99613125","wikidata":"https://www.wikidata.org/wiki/Q165194","display_name":"Application programming interface","level":2,"score":0.2761000096797943},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.27390000224113464},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.26589998602867126},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.262800008058548},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.26089999079704285},{"id":"https://openalex.org/C110332635","wikidata":"https://www.wikidata.org/wiki/Q629498","display_name":"Genetic programming","level":2,"score":0.2517000138759613}],"mesh":[{"descriptor_ui":"D000067917","descriptor_name":"Cloud Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6c00014","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00014","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:41668343","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41668343","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.443087637424469,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":68,"referenced_works":["https://openalex.org/W1968319881","https://openalex.org/W2021520922","https://openalex.org/W2050273205","https://openalex.org/W2096705340","https://openalex.org/W2104569284","https://openalex.org/W2134967712","https://openalex.org/W2219910214","https://openalex.org/W2253823912","https://openalex.org/W2304533799","https://openalex.org/W2404280981","https://openalex.org/W2468923062","https://openalex.org/W2560644533","https://openalex.org/W2564298127","https://openalex.org/W2610646689","https://openalex.org/W2935184916","https://openalex.org/W2963729354","https://openalex.org/W2969325194","https://openalex.org/W2970451259","https://openalex.org/W2988685436","https://openalex.org/W2999242200","https://openalex.org/W3014299867","https://openalex.org/W3094686696","https://openalex.org/W3118091546","https://openalex.org/W3147202816","https://openalex.org/W3160759841","https://openalex.org/W3168436232","https://openalex.org/W3201677331","https://openalex.org/W3209056694","https://openalex.org/W3214532913","https://openalex.org/W4220982113","https://openalex.org/W4280602833","https://openalex.org/W4288345983","https://openalex.org/W4302307901","https://openalex.org/W4318912574","https://openalex.org/W4365597205","https://openalex.org/W4380714780","https://openalex.org/W4382518153","https://openalex.org/W4385666966","https://openalex.org/W4385829972","https://openalex.org/W4386766213","https://openalex.org/W4386966568","https://openalex.org/W4387910532","https://openalex.org/W4388692455","https://openalex.org/W4390221451","https://openalex.org/W4392015344","https://openalex.org/W4392452724","https://openalex.org/W4392596618","https://openalex.org/W4392982905","https://openalex.org/W4393410076","https://openalex.org/W4394971461","https://openalex.org/W4399559303","https://openalex.org/W4400042185","https://openalex.org/W4400287631","https://openalex.org/W4400613447","https://openalex.org/W4402273478","https://openalex.org/W4402816264","https://openalex.org/W4404074819","https://openalex.org/W4404079238","https://openalex.org/W4405194591","https://openalex.org/W4407590260","https://openalex.org/W4408446658","https://openalex.org/W4408472668","https://openalex.org/W4409566068","https://openalex.org/W4410578320","https://openalex.org/W4411095946","https://openalex.org/W4411665820","https://openalex.org/W4414700056","https://openalex.org/W7106016353"],"related_works":[],"abstract_inverted_index":{"Artificial":[0],"intelligence":[1],"(AI)":[2],"has":[3],"demonstrated":[4],"remarkable":[5],"potential":[6],"in":[7],"reshaping":[8],"modern":[9],"drug":[10,44,114],"discovery,":[11],"yet":[12],"its":[13],"widespread":[14],"adoption":[15],"is":[16],"hindered":[17],"by":[18],"fragmented":[19],"tools,":[20],"high":[21],"technical":[22],"barriers,":[23],"and":[24,57,64,83,103,108,116],"the":[25,98],"lack":[26],"of":[27,50],"user-friendly":[28],"interfaces.":[29],"Here,":[30],"we":[31],"present":[32],"WeMol,":[33],"an":[34],"AI-driven":[35],"one-stop":[36],"molecular":[37,53,62,65],"computing":[38],"platform":[39,69],"designed":[40],"to":[41,81,111],"streamline":[42],"early-stage":[43],"discovery.":[45,117],"WeMol":[46,96],"integrates":[47],"a":[48,71,105],"series":[49],"modules,":[51],"covering":[52],"similarity":[54],"search,":[55],"structure-based":[56],"AI-enhanced":[58],"docking,":[59],"ADMET":[60],"prediction,":[61],"generation,":[63],"dynamics":[66],"simulations.":[67],"The":[68],"features":[70],"zero-code,":[72],"cloud-based":[73],"interface":[74],"that":[75],"enables":[76],"researchers":[77],"without":[78],"programming":[79],"expertise":[80],"construct":[82],"execute":[84],"comprehensive":[85],"computational":[86],"workflows.":[87],"By":[88],"integrating":[89],"advanced":[90],"AI":[91],"algorithms":[92],"with":[93],"practical":[94],"applications,":[95],"lowers":[97],"entry":[99],"barrier":[100],"for":[101],"nonexperts":[102],"provides":[104],"versatile,":[106],"accessible,":[107],"reproducible":[109],"solution":[110],"accelerate":[112],"early":[113],"design":[115]},"counts_by_year":[],"updated_date":"2026-02-24T06:16:03.338239","created_date":"2026-02-11T00:00:00"}