{"id":"https://openalex.org/W4224271565","doi":"https://doi.org/10.1021/acs.jcim.1c01537","title":"AA-Score: a New Scoring Function Based on Amino Acid-Specific Interaction for Molecular Docking","display_name":"AA-Score: a New Scoring Function Based on Amino Acid-Specific Interaction for Molecular Docking","publication_year":2022,"publication_date":"2022-04-22","ids":{"openalex":"https://openalex.org/W4224271565","doi":"https://doi.org/10.1021/acs.jcim.1c01537","pmid":"https://pubmed.ncbi.nlm.nih.gov/35452230"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c01537","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01537","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/A5018141394","display_name":"Xiaolin Pan","orcid":"https://orcid.org/0000-0002-9465-3971"},"institutions":[{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaolin Pan","raw_affiliation_strings":["NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China"],"raw_orcid":"https://orcid.org/0000-0002-9465-3971","affiliations":[{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100329770","display_name":"Hao Wang","orcid":"https://orcid.org/0000-0003-4829-1487"},"institutions":[{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Wang","raw_affiliation_strings":["NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044151855","display_name":"Yueqing Zhang","orcid":"https://orcid.org/0000-0001-8559-5223"},"institutions":[{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yueqing Zhang","raw_affiliation_strings":["NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100351257","display_name":"Xingyu Wang","orcid":"https://orcid.org/0000-0001-8099-169X"},"institutions":[{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xingyu Wang","raw_affiliation_strings":["NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053445549","display_name":"Cuiyu Li","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Cuiyu Li","raw_affiliation_strings":["Advanced Computing East China Sub-center, Suma Technology Co., Ltd., Kunshan 215300, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Advanced Computing East China Sub-center, Suma Technology Co., Ltd., Kunshan 215300, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077039256","display_name":"Changge Ji","orcid":"https://orcid.org/0000-0001-5477-4894"},"institutions":[{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Changge Ji","raw_affiliation_strings":["NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China"],"raw_orcid":"https://orcid.org/0000-0001-5477-4894","affiliations":[{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045389074","display_name":"John Z. H. Zhang","orcid":"https://orcid.org/0000-0003-4612-1863"},"institutions":[{"id":"https://openalex.org/I181877577","display_name":"Shanxi University","ror":"https://ror.org/03y3e3s17","country_code":"CN","type":"education","lineage":["https://openalex.org/I181877577"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I4210145761","display_name":"Shenzhen Institutes of Advanced Technology","ror":"https://ror.org/04gh4er46","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210145761"]},{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]},{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"John Z. H. Zhang","raw_affiliation_strings":["CAS Key Laboratory of Quantitative Engineering Biology, Shenzhen Institute of Synthetic Biology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong 518055, China","Department of Chemistry, New York University, New York 10003, United States","Faculty of Synthetic Biology, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China","NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan Shanxi 030006, China"],"raw_orcid":"https://orcid.org/0000-0003-4612-1863","affiliations":[{"raw_affiliation_string":"CAS Key Laboratory of Quantitative Engineering Biology, Shenzhen Institute of Synthetic Biology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong 518055, China","institution_ids":["https://openalex.org/I4210145761","https://openalex.org/I19820366"]},{"raw_affiliation_string":"Department of Chemistry, New York University, New York 10003, United States","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Faculty of Synthetic Biology, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China","institution_ids":["https://openalex.org/I4210145761","https://openalex.org/I19820366"]},{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]},{"raw_affiliation_string":"Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan Shanxi 030006, China","institution_ids":["https://openalex.org/I181877577"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5045389074","https://openalex.org/A5077039256"],"corresponding_institution_ids":["https://openalex.org/I181877577","https://openalex.org/I19820366","https://openalex.org/I258800397","https://openalex.org/I4210145761","https://openalex.org/I57206974","https://openalex.org/I66867065"],"apc_list":null,"apc_paid":null,"fwci":4.2599,"has_fulltext":false,"cited_by_count":30,"citation_normalized_percentile":{"value":0.94908573,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"62","issue":"10","first_page":"2499","last_page":"2509"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9976999759674072,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9746999740600586,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8034603595733643},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.7784192562103271},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4976368248462677},{"id":"https://openalex.org/keywords/score","display_name":"Score","score":0.4876819849014282},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.48011136054992676},{"id":"https://openalex.org/keywords/stacking","display_name":"Stacking","score":0.4269050359725952},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.40707260370254517},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.36036574840545654},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3349815309047699},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.32938268780708313},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.24415531754493713},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19502004981040955},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.15587589144706726}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8034603595733643},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7784192562103271},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4976368248462677},{"id":"https://openalex.org/C65660741","wikidata":"https://www.wikidata.org/wiki/Q3952743","display_name":"Score","level":2,"score":0.4876819849014282},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.48011136054992676},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.4269050359725952},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.40707260370254517},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.36036574840545654},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3349815309047699},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.32938268780708313},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.24415531754493713},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19502004981040955},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.15587589144706726},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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.1c01537","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01537","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:35452230","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35452230","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":[{"score":0.4000000059604645,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G427857027","display_name":null,"funder_award_id":"91753103","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6301293700","display_name":"\u590d\u6742\u751f\u7269\u4f53\u7cfb\u4ecb\u89c2\u5c3a\u5ea6\u52a8\u6001\u7ed3\u6784\u4e0e\u76f8\u4e92\u4f5c\u7528\u7684\u7406\u8bba\u8ba1\u7b97\u5316\u5b66\u7814\u7a76","funder_award_id":"21933010","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6393484340","display_name":null,"funder_award_id":"2016YFA0501700","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W1539947917","https://openalex.org/W1605578858","https://openalex.org/W1985588649","https://openalex.org/W1993046136","https://openalex.org/W1993285168","https://openalex.org/W1997409847","https://openalex.org/W2009400274","https://openalex.org/W2009423060","https://openalex.org/W2025816743","https://openalex.org/W2028629022","https://openalex.org/W2030286884","https://openalex.org/W2040617462","https://openalex.org/W2042572511","https://openalex.org/W2049185580","https://openalex.org/W2061079400","https://openalex.org/W2088423689","https://openalex.org/W2089078246","https://openalex.org/W2092285329","https://openalex.org/W2102377211","https://openalex.org/W2105668062","https://openalex.org/W2118587156","https://openalex.org/W2128332459","https://openalex.org/W2134967712","https://openalex.org/W2143482176","https://openalex.org/W2148512505","https://openalex.org/W2156125289","https://openalex.org/W2168045053","https://openalex.org/W2169678694","https://openalex.org/W2170747616","https://openalex.org/W2388080941","https://openalex.org/W2510026152","https://openalex.org/W2515097834","https://openalex.org/W2550887636","https://openalex.org/W2560233715","https://openalex.org/W2587598315","https://openalex.org/W2600971009","https://openalex.org/W2605786497","https://openalex.org/W2612329522","https://openalex.org/W2625712932","https://openalex.org/W2726704823","https://openalex.org/W2730519791","https://openalex.org/W2743262308","https://openalex.org/W2784213390","https://openalex.org/W2785769442","https://openalex.org/W2794077499","https://openalex.org/W2803029512","https://openalex.org/W2902435351","https://openalex.org/W2902812092","https://openalex.org/W2911268412","https://openalex.org/W2924151135","https://openalex.org/W2949467224","https://openalex.org/W2951676304","https://openalex.org/W2954094311","https://openalex.org/W2963584667","https://openalex.org/W2963966702","https://openalex.org/W2975359141","https://openalex.org/W3002058234","https://openalex.org/W3002363522","https://openalex.org/W3008726875","https://openalex.org/W3092720182","https://openalex.org/W3168430821","https://openalex.org/W3168436232","https://openalex.org/W3172303648"],"related_works":["https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2336040088","https://openalex.org/W2594726310","https://openalex.org/W4308805210","https://openalex.org/W2355193834"],"abstract_inverted_index":{"The":[0,107,143],"protein-ligand":[1,30,133],"scoring":[2,31,61,105],"function":[3,32],"plays":[4],"an":[5,128],"important":[6],"role":[7],"in":[8,16,58],"computer-aided":[9],"drug":[10],"discovery":[11],"and":[12,19,44,52,82,96,136,146],"is":[13],"heavily":[14],"used":[15,103],"virtual":[17],"screening":[18],"lead":[20],"optimization.":[21],"In":[22,47],"this":[23],"study,":[24],"we":[25,71,126],"developed":[26,127],"a":[27],"new":[28,60,74],"empirical":[29],"with":[33],"amino":[34,120],"acid-specific":[35,121],"interaction":[36,118,134],"components":[37],"for":[38,77],"hydrogen":[39],"bond,":[40],"van":[41],"der":[42],"Waals,":[43],"electrostatic":[45],"interactions.":[46],"addition,":[48],"hydrophobic,":[49],"\u03c0-stacking,":[50],"\u03c0-cation,":[51],"metal-ligand":[53],"interactions":[54],"are":[55],"also":[56],"included":[57],"the":[59,66,69,114,141],"function.":[62],"To":[63,123],"better":[64],"evaluate":[65],"performance":[67,108],"of":[68,79,110,116],"AA-Score,":[70],"generated":[72],"several":[73],"test":[75],"sets":[76],"evaluation":[78],"scoring,":[80,94],"ranking,":[81],"docking":[83],"performances,":[84],"respectively.":[85],"Extensive":[86],"tests":[87],"show":[88],"that":[89],"AA-Score":[90,111],"performs":[91],"well":[92],"on":[93],"docking,":[95],"ranking":[97],"as":[98],"compared":[99],"to":[100,131],"other":[101],"widely":[102],"traditional":[104],"functions.":[106],"improvement":[109],"benefits":[112],"from":[113],"decomposition":[115],"individual":[117],"into":[119],"types.":[122],"facilitate":[124],"applications,":[125],"easy-to-use":[129],"tool":[130],"analyze":[132],"fingerprint":[135],"predict":[137],"binding":[138],"affinity":[139],"using":[140],"AA-Score.":[142],"source":[144],"code":[145],"associated":[147],"running":[148],"examples":[149],"can":[150],"be":[151],"found":[152],"at":[153],"https://github.com/xundrug/AA-Score-Tool.":[154]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":3}],"updated_date":"2026-06-06T09:05:17.133730","created_date":"2025-10-10T00:00:00"}