{"id":"https://openalex.org/W2739254374","doi":"https://doi.org/10.1186/s12859-017-1750-5","title":"Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints","display_name":"Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints","publication_year":2017,"publication_date":"2017-07-18","ids":{"openalex":"https://openalex.org/W2739254374","doi":"https://doi.org/10.1186/s12859-017-1750-5","mag":"2739254374"},"language":"en","primary_location":{"id":"doi:10.1186/s12859-017-1750-5","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s12859-017-1750-5","pdf_url":"https://bmcbioinformatics.biomedcentral.com/track/pdf/10.1186/s12859-017-1750-5","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"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":"BMC Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://bmcbioinformatics.biomedcentral.com/track/pdf/10.1186/s12859-017-1750-5","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100454012","display_name":"Jie Liu","orcid":"https://orcid.org/0000-0001-6988-5773"},"institutions":[{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jie Liu","raw_affiliation_strings":["State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086865996","display_name":"Minyi Su","orcid":"https://orcid.org/0000-0001-5830-059X"},"institutions":[{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Minyi Su","raw_affiliation_strings":["State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100753007","display_name":"Zhihai Liu","orcid":"https://orcid.org/0000-0002-4527-8829"},"institutions":[{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhihai Liu","raw_affiliation_strings":["State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100428285","display_name":"Jie Li","orcid":"https://orcid.org/0000-0002-7561-7043"},"institutions":[{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jie Li","raw_affiliation_strings":["State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101472877","display_name":"Yan Li","orcid":"https://orcid.org/0000-0003-3430-2165"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yan Li","raw_affiliation_strings":["State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5016374232","display_name":"Renxiao Wang","orcid":"https://orcid.org/0000-0003-0485-0259"},"institutions":[{"id":"https://openalex.org/I4210112946","display_name":"Shanghai Institute of Organic Chemistry","ror":"https://ror.org/01y3hvq34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112946"]},{"id":"https://openalex.org/I111950717","display_name":"Macau University of Science and Technology","ror":"https://ror.org/03jqs2n27","country_code":"MO","type":"education","lineage":["https://openalex.org/I111950717","https://openalex.org/I4391767947"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]}],"countries":["CN","MO"],"is_corresponding":true,"raw_author_name":"Renxiao Wang","raw_affiliation_strings":["State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China","State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Macau, People\u2019s Republic of China","State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Macau, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioorganic and Natural Products Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, China","institution_ids":["https://openalex.org/I4210112946","https://openalex.org/I19820366"]},{"raw_affiliation_string":"State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Macau, People\u2019s Republic of China","institution_ids":["https://openalex.org/I111950717"]},{"raw_affiliation_string":"State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Macau, People's Republic of China","institution_ids":["https://openalex.org/I111950717"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5016374232"],"corresponding_institution_ids":["https://openalex.org/I111950717","https://openalex.org/I19820366","https://openalex.org/I4210112946"],"apc_list":{"value":1690,"currency":"GBP","value_usd":2072},"apc_paid":{"value":1690,"currency":"GBP","value_usd":2072},"fwci":2.1519,"has_fulltext":true,"cited_by_count":19,"citation_normalized_percentile":{"value":0.8883064,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"18","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9925000071525574,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.98580002784729,"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/computer-science","display_name":"Computer science","score":0.5545415878295898},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5384132862091064},{"id":"https://openalex.org/keywords/protein-ligand","display_name":"Protein ligand","score":0.47342780232429504},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.46144455671310425},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.457495778799057},{"id":"https://openalex.org/keywords/drug-target","display_name":"Drug target","score":0.4438612461090088},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.44004154205322266},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.42377495765686035},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.42202210426330566},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.41829100251197815},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.35416823625564575},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3044135570526123},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2610401511192322},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1678633689880371},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.0898464024066925}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5545415878295898},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5384132862091064},{"id":"https://openalex.org/C109095088","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Protein ligand","level":2,"score":0.47342780232429504},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.46144455671310425},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.457495778799057},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.4438612461090088},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.44004154205322266},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.42377495765686035},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.42202210426330566},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.41829100251197815},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35416823625564575},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3044135570526123},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2610401511192322},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1678633689880371},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0898464024066925},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/s12859-017-1750-5","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s12859-017-1750-5","pdf_url":"https://bmcbioinformatics.biomedcentral.com/track/pdf/10.1186/s12859-017-1750-5","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"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":"BMC Bioinformatics","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:d359dcddf11c42c6a32b761b0fb055cc","is_oa":true,"landing_page_url":"https://doaj.org/article/d359dcddf11c42c6a32b761b0fb055cc","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":"BMC Bioinformatics, Vol 18, Iss 1, Pp 1-22 (2017)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:4361644","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5516336","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":"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"}],"best_oa_location":{"id":"doi:10.1186/s12859-017-1750-5","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s12859-017-1750-5","pdf_url":"https://bmcbioinformatics.biomedcentral.com/track/pdf/10.1186/s12859-017-1750-5","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"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":"BMC Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.7400000095367432}],"awards":[{"id":"https://openalex.org/G1455813791","display_name":null,"funder_award_id":"21102168","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G1657231294","display_name":null,"funder_award_id":"21472227","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G168576816","display_name":null,"funder_award_id":"XDB20000000","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2243258774","display_name":null,"funder_award_id":"XDB20000000","funder_id":"https://openalex.org/F4320321133","funder_display_name":"Chinese Academy of Sciences"},{"id":"https://openalex.org/G3661845693","display_name":null,"funder_award_id":"XDB20020200","funder_id":"https://openalex.org/F4320321133","funder_display_name":"Chinese Academy of Sciences"},{"id":"https://openalex.org/G3710189364","display_name":null,"funder_award_id":"XDB20020200","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5047156528","display_name":null,"funder_award_id":"81430083","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6719449020","display_name":null,"funder_award_id":"21673276","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7113820697","display_name":null,"funder_award_id":"No. XDB20000000","funder_id":"https://openalex.org/F4320321133","funder_display_name":"Chinese Academy of Sciences"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321133","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2739254374.pdf","grobid_xml":"https://content.openalex.org/works/W2739254374.grobid-xml"},"referenced_works_count":72,"referenced_works":["https://openalex.org/W1255705275","https://openalex.org/W1483621455","https://openalex.org/W1567411871","https://openalex.org/W1602236319","https://openalex.org/W1618600317","https://openalex.org/W1964640150","https://openalex.org/W1966570881","https://openalex.org/W1966975374","https://openalex.org/W1969017960","https://openalex.org/W1973483050","https://openalex.org/W1975580333","https://openalex.org/W1975606737","https://openalex.org/W1985300726","https://openalex.org/W1985748743","https://openalex.org/W1986240377","https://openalex.org/W1988437166","https://openalex.org/W1991118597","https://openalex.org/W1993403967","https://openalex.org/W1996118086","https://openalex.org/W1997494785","https://openalex.org/W2000864931","https://openalex.org/W2005386196","https://openalex.org/W2009917984","https://openalex.org/W2013085020","https://openalex.org/W2018825319","https://openalex.org/W2020388373","https://openalex.org/W2028609644","https://openalex.org/W2030121478","https://openalex.org/W2039350725","https://openalex.org/W2041877730","https://openalex.org/W2042001675","https://openalex.org/W2043429268","https://openalex.org/W2043604722","https://openalex.org/W2048172038","https://openalex.org/W2050456292","https://openalex.org/W2053503396","https://openalex.org/W2061583504","https://openalex.org/W2067732724","https://openalex.org/W2071557543","https://openalex.org/W2073021822","https://openalex.org/W2073294374","https://openalex.org/W2074978477","https://openalex.org/W2076022099","https://openalex.org/W2076965051","https://openalex.org/W2085564033","https://openalex.org/W2088423689","https://openalex.org/W2096729078","https://openalex.org/W2097606916","https://openalex.org/W2114162221","https://openalex.org/W2116007667","https://openalex.org/W2116903488","https://openalex.org/W2117620409","https://openalex.org/W2118587156","https://openalex.org/W2120898782","https://openalex.org/W2128332459","https://openalex.org/W2143482176","https://openalex.org/W2145682943","https://openalex.org/W2154630661","https://openalex.org/W2154670681","https://openalex.org/W2158360182","https://openalex.org/W2168045053","https://openalex.org/W2187578091","https://openalex.org/W2204075485","https://openalex.org/W2204695023","https://openalex.org/W2211136176","https://openalex.org/W2281410876","https://openalex.org/W2334483166","https://openalex.org/W2463870706","https://openalex.org/W2515184929","https://openalex.org/W2949243165","https://openalex.org/W2949504121","https://openalex.org/W4205250992"],"related_works":["https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2336040088","https://openalex.org/W2593647790","https://openalex.org/W2108257090","https://openalex.org/W2152722060","https://openalex.org/W4220695049","https://openalex.org/W1963920545"],"abstract_inverted_index":{"In":[0,92,142,172],"structure-based":[1],"drug":[2,128],"design,":[3],"binding":[4,63,74,85,244,265],"affinity":[5,64,86,245,266],"prediction":[6,87],"remains":[7],"as":[8,47,195,219],"a":[9,22,66,196,253],"challenging":[10,175],"goal":[11],"for":[12,25,256],"current":[13,200,261],"scoring":[14,19,119,146,201,221,262],"functions.":[15,222],"Development":[16],"of":[17,65,76,157,162,180,239,260],"target-biased":[18],"functions":[20,120,202,263],"provides":[21],"new":[23],"possibility":[24],"tackling":[26],"this":[27,30,93],"problem,":[28],"but":[29],"approach":[31,50],"is":[32,59,212,271],"also":[33,182],"associated":[34],"with":[35,117,235],"certain":[36,216],"technical":[37],"difficulties.":[38],"We":[39,247],"previously":[40],"reported":[41],"the":[42,62,72,82,143,160,173,204,236,258,275],"Knowledge-Guided":[43],"Scoring":[44],"(KGS)":[45],"method":[46],"an":[48,77,98,224],"alternative":[49],"(BMC":[51],"Bioinformatics,":[52],"2010,":[53],"11,":[54],"193\u2013208).":[55],"The":[56,268],"key":[57],"idea":[58],"to":[60,184,199,206,215],"compute":[61],"given":[67],"protein-ligand":[68,106,240],"complex":[69,241],"based":[70],"on":[71,126],"known":[73],"data":[75],"appropriate":[78],"reference":[79,110],"complex,":[80],"so":[81],"error":[83],"in":[84,109,115,144,152,169,188,229,264],"can":[88,192,231],"be":[89,193,232],"reduced":[90],"effectively.":[91],"study,":[94],"we":[95],"have":[96],"developed":[97],"upgraded":[99],"version,":[100],"i.e.":[101],"KGS2,":[102],"by":[103],"employing":[104],"3D":[105],"interaction":[107],"fingerprints":[108],"selection.":[111],"KGS2":[112,163,181,191,250,269],"was":[113,164],"evaluated":[114],"combination":[116],"four":[118],"(X-Score,":[121],"ChemPLP,":[122],"ASP,":[123],"and":[124,138,209,243],"GoldScore)":[125],"five":[127],"targets":[129],"(HIV-1":[130],"protease,":[131],"carbonic":[132],"anhydrase":[133],"2,":[134],"beta-secretase":[135],"1,":[136],"beta-trypsin,":[137],"checkpoint":[139],"kinase":[140],"1).":[141],"situ":[145],"test,":[147,178],"considerable":[148],"improvements":[149],"were":[150],"observed":[151],"most":[153],"cases":[154],"after":[155],"application":[156,179,211],"KGS2.":[158],"Besides,":[159],"performance":[161,259],"always":[165],"better":[166],"than":[167],"KGS":[168],"all":[170],"cases.":[171,190],"more":[174],"molecular":[176],"docking":[177],"led":[183],"improved":[185,233],"structure-activity":[186],"relationship":[187],"some":[189],"applied":[194],"convenient":[197],"\u201cadd-on\u201d":[198],"without":[203],"need":[205],"re-engineer":[207],"them,":[208],"its":[210,227],"not":[213],"limited":[214],"target":[217],"proteins":[218],"customized":[220],"As":[223],"interpolation":[225],"method,":[226],"accuracy":[228],"principle":[230],"further":[234],"increasing":[237],"knowledge":[238],"structures":[242],"data.":[246],"expect":[248],"that":[249],"will":[251],"become":[252],"practical":[254],"tool":[255],"enhancing":[257],"prediction.":[267],"software":[270],"available":[272],"upon":[273],"contacting":[274],"authors.":[276]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":3}],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2025-10-10T00:00:00"}