{"id":"https://openalex.org/W4294868377","doi":"https://doi.org/10.1021/acs.jcim.2c00616","title":"Modified Electrostatic Complementary Score Function and Its Application Boundary Exploration in Drug Design","display_name":"Modified Electrostatic Complementary Score Function and Its Application Boundary Exploration in Drug Design","publication_year":2022,"publication_date":"2022-09-07","ids":{"openalex":"https://openalex.org/W4294868377","doi":"https://doi.org/10.1021/acs.jcim.2c00616","pmid":"https://pubmed.ncbi.nlm.nih.gov/36069259"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00616","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00616","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/A5100612674","display_name":"Liming Zhao","orcid":"https://orcid.org/0000-0002-6731-0279"},"institutions":[{"id":"https://openalex.org/I4210161752","display_name":"Beijing Haidian Hospital","ror":"https://ror.org/058x5eq06","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210161752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Liming Zhao","raw_affiliation_strings":["Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China","institution_ids":["https://openalex.org/I4210161752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085490693","display_name":"Mengchen Pu","orcid":"https://orcid.org/0000-0001-6282-2454"},"institutions":[{"id":"https://openalex.org/I4210161752","display_name":"Beijing Haidian Hospital","ror":"https://ror.org/058x5eq06","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210161752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mengchen Pu","raw_affiliation_strings":["Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China"],"raw_orcid":"https://orcid.org/0000-0001-6282-2454","affiliations":[{"raw_affiliation_string":"Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China","institution_ids":["https://openalex.org/I4210161752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049310376","display_name":"Huting Wang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210161752","display_name":"Beijing Haidian Hospital","ror":"https://ror.org/058x5eq06","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210161752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Huting Wang","raw_affiliation_strings":["Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China","institution_ids":["https://openalex.org/I4210161752"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100775561","display_name":"Xiangyu Ma","orcid":"https://orcid.org/0000-0002-5657-1991"},"institutions":[{"id":"https://openalex.org/I4210161752","display_name":"Beijing Haidian Hospital","ror":"https://ror.org/058x5eq06","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210161752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiangyu Ma","raw_affiliation_strings":["Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China","institution_ids":["https://openalex.org/I4210161752"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070861971","display_name":"Yingsheng Zhang","orcid":"https://orcid.org/0000-0003-2520-3923"},"institutions":[{"id":"https://openalex.org/I4210161752","display_name":"Beijing Haidian Hospital","ror":"https://ror.org/058x5eq06","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210161752"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yingsheng J. Zhang","raw_affiliation_strings":["Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China"],"raw_orcid":"https://orcid.org/0000-0003-2520-3923","affiliations":[{"raw_affiliation_string":"Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China","institution_ids":["https://openalex.org/I4210161752"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5070861971"],"corresponding_institution_ids":["https://openalex.org/I4210161752"],"apc_list":null,"apc_paid":null,"fwci":1.2932,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.82139375,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"62","issue":"18","first_page":"4420","last_page":"4426"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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":0.9995999932289124,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9912999868392944,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"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"}}],"keywords":[{"id":"https://openalex.org/keywords/complementarity","display_name":"Complementarity (molecular biology)","score":0.7692727446556091},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5377557277679443},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.4972820580005646},{"id":"https://openalex.org/keywords/correlation","display_name":"Correlation","score":0.49534574151039124},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.4247892200946808},{"id":"https://openalex.org/keywords/score","display_name":"Score","score":0.4162042438983917},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3485165238380432},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.32730239629745483},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2856951355934143},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2806726098060608}],"concepts":[{"id":"https://openalex.org/C202269582","wikidata":"https://www.wikidata.org/wiki/Q2644277","display_name":"Complementarity (molecular biology)","level":2,"score":0.7692727446556091},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5377557277679443},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.4972820580005646},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.49534574151039124},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4247892200946808},{"id":"https://openalex.org/C65660741","wikidata":"https://www.wikidata.org/wiki/Q3952743","display_name":"Score","level":2,"score":0.4162042438983917},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3485165238380432},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.32730239629745483},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2856951355934143},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2806726098060608},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00616","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00616","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:36069259","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36069259","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","id":"https://metadata.un.org/sdg/3","score":0.46000000834465027}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":22,"referenced_works":["https://openalex.org/W141181845","https://openalex.org/W1965727465","https://openalex.org/W1990437495","https://openalex.org/W2012110347","https://openalex.org/W2032016736","https://openalex.org/W2050838444","https://openalex.org/W2081270303","https://openalex.org/W2089168489","https://openalex.org/W2171614809","https://openalex.org/W2760757128","https://openalex.org/W2788873578","https://openalex.org/W2793328697","https://openalex.org/W2797341925","https://openalex.org/W2807907860","https://openalex.org/W2884817966","https://openalex.org/W2916818829","https://openalex.org/W2976040872","https://openalex.org/W3039200561","https://openalex.org/W3112590057","https://openalex.org/W3138434908","https://openalex.org/W4220950588","https://openalex.org/W4229027120"],"related_works":["https://openalex.org/W2372194214","https://openalex.org/W3081640970","https://openalex.org/W4200439127","https://openalex.org/W2021013714","https://openalex.org/W2412250669","https://openalex.org/W2359856669","https://openalex.org/W1488551807","https://openalex.org/W2023979854","https://openalex.org/W2560331580","https://openalex.org/W4253009869"],"abstract_inverted_index":{"In":[0],"recent":[1],"years,":[2],"machine":[3],"learning":[4],"(ML)":[5],"models":[6,38],"have":[7],"been":[8],"found":[9],"to":[10,19,41,54,66,69,130],"quickly":[11],"predict":[12],"various":[13],"molecular":[14,44],"properties":[15],"with":[16],"accuracy":[17],"comparable":[18],"high-level":[20],"quantum":[21],"chemistry":[22],"methods.":[23],"One":[24],"such":[25],"example":[26],"is":[27,78],"the":[28,56,67,71,99,112,119,123,132],"calculation":[29],"of":[30,73,122],"electrostatic":[31],"potential":[32,68],"(ESP).":[33],"Different":[34],"ESP":[35,52],"prediction":[36],"ML":[37],"were":[39],"proposed":[40],"generate":[42],"surface":[43],"charge":[45],"distribution.":[46],"Electrostatic":[47],"complementarity":[48,57],"(EC)":[49],"can":[50],"apply":[51],"data":[53],"quantify":[55],"between":[58],"a":[59,92],"ligand":[60],"and":[61,86,105,107,126],"its":[62,109],"binding":[63],"pocket,":[64],"leading":[65],"increase":[70],"efficiency":[72],"drug":[74],"design.":[75],"However,":[76],"there":[77],"not":[79],"much":[80],"research":[81],"discussing":[82],"EC":[83,94,124,133],"score":[84,95,125,134],"functions":[85],"their":[87],"applicability":[88,120],"domain.":[89],"We":[90],"propose":[91],"new":[93],"function":[96],"modified":[97],"from":[98],"one":[100],"originally":[101],"developed":[102],"by":[103],"Bauer":[104],"Mackey,":[106],"confirm":[108],"effectiveness":[110],"against":[111],"available":[113],"Pearson\u2019s":[114],"R":[115],"correlation":[116],"coefficient.":[117],"Additionally,":[118],"domain":[121],"two":[127],"indices":[128],"used":[129],"define":[131],"application":[135],"scope":[136],"will":[137],"be":[138],"discussed.":[139]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}