{"id":"https://openalex.org/W2042001675","doi":"https://doi.org/10.1021/ci100182c","title":"Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase\u2212Ligand Interactions","display_name":"Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase\u2212Ligand Interactions","publication_year":2010,"publication_date":"2010-08-03","ids":{"openalex":"https://openalex.org/W2042001675","doi":"https://doi.org/10.1021/ci100182c","mag":"2042001675","pmid":"https://pubmed.ncbi.nlm.nih.gov/20681607"},"language":"en","primary_location":{"id":"doi:10.1021/ci100182c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100182c","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/A5045382570","display_name":"Mengzhu Xue","orcid":null},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"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":true,"raw_author_name":"Mengzhu Xue","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075749706","display_name":"Mingyue Zheng","orcid":"https://orcid.org/0000-0002-3323-3092"},"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/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mingyue Zheng","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014016591","display_name":"Bing Xiong","orcid":"https://orcid.org/0000-0001-9776-8136"},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"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":"Bing Xiong","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039605901","display_name":"Yanlian Li","orcid":null},"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/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanlian Li","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001392142","display_name":"Hualiang Jiang","orcid":"https://orcid.org/0000-0003-0656-6315"},"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/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hualiang Jiang","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5023804695","display_name":"Jingkang Shen","orcid":"https://orcid.org/0000-0003-3334-6887"},"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/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jingkang Shen","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Zhangjiang Hi-Tech Park, Pudong, Shanghai, China 201203","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5045382570"],"corresponding_institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820"],"apc_list":null,"apc_paid":null,"fwci":4.0143,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.93690485,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"50","issue":"8","first_page":"1378","last_page":"1386"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9980999827384949,"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/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9897000193595886,"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/virtual-screening","display_name":"Virtual screening","score":0.7415024042129517},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5567312240600586},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5489667654037476},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5395412445068359},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.5226131081581116},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5152106881141663},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4651900827884674},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.44158294796943665},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.42794716358184814},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4140131175518036},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.412275493144989},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3615701198577881},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.32191991806030273},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2534186840057373},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.20774990320205688},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2029598355293274},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.17688700556755066},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.10115990042686462}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7415024042129517},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5567312240600586},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5489667654037476},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5395412445068359},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.5226131081581116},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5152106881141663},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4651900827884674},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.44158294796943665},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.42794716358184814},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4140131175518036},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.412275493144989},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3615701198577881},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.32191991806030273},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2534186840057373},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.20774990320205688},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2029598355293274},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.17688700556755066},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.10115990042686462},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","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":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci100182c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100182c","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:20681607","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20681607","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":0.5899999737739563,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1605578858","https://openalex.org/W1969381583","https://openalex.org/W1972148009","https://openalex.org/W1973191530","https://openalex.org/W1975447903","https://openalex.org/W1975606737","https://openalex.org/W1980593789","https://openalex.org/W1981429394","https://openalex.org/W1982667805","https://openalex.org/W1985979889","https://openalex.org/W1989429077","https://openalex.org/W1989554917","https://openalex.org/W2001956250","https://openalex.org/W2002755329","https://openalex.org/W2003356525","https://openalex.org/W2012084558","https://openalex.org/W2015716913","https://openalex.org/W2026356139","https://openalex.org/W2030205108","https://openalex.org/W2040124857","https://openalex.org/W2048207135","https://openalex.org/W2049885874","https://openalex.org/W2049961577","https://openalex.org/W2050456292","https://openalex.org/W2061079400","https://openalex.org/W2068672372","https://openalex.org/W2071447504","https://openalex.org/W2079398727","https://openalex.org/W2086388043","https://openalex.org/W2089035939","https://openalex.org/W2089233806","https://openalex.org/W2089939835","https://openalex.org/W2090035064","https://openalex.org/W2097981550","https://openalex.org/W2100772783","https://openalex.org/W2103979765","https://openalex.org/W2114779636","https://openalex.org/W2128332459","https://openalex.org/W2135502915","https://openalex.org/W2138072853","https://openalex.org/W2145682943","https://openalex.org/W2146658631","https://openalex.org/W2153153865","https://openalex.org/W2158369502","https://openalex.org/W2165250001","https://openalex.org/W2165526004","https://openalex.org/W2170773610","https://openalex.org/W2171234651","https://openalex.org/W2176516200"],"related_works":["https://openalex.org/W2551736466","https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2907597838"],"abstract_inverted_index":{"Protein":[0],"kinases":[1],"are":[2],"attractive":[3],"targets":[4],"for":[5,162],"therapeutic":[6],"interventions":[7],"in":[8,15,51,69,109,114,147],"many":[9],"diseases.":[10],"Due":[11],"to":[12,31,80,143],"their":[13],"importance":[14],"drug":[16,111,149],"discovery,":[17],"a":[18,73,125,135,140,164],"kinase":[19,37,74,97],"family-specific":[20],"potential":[21],"of":[22,35,57,77,86,116,120],"mean":[23],"force":[24],"(PMF)":[25],"scoring":[26,45,52,105,137,155],"function,":[27],"kinase-PMF,":[28],"was":[29,88,169],"developed":[30],"assess":[32],"the":[33,55,58,64,82,117],"binding":[34],"ATP-competitive":[36],"inhibitors.":[38],"It":[39],"is":[40,139],"hypothesized":[41],"that":[42,134],"target-specific":[43,136],"PMF":[44],"functions":[46,65,106],"may":[47],"achieve":[48],"increased":[49],"performance":[50,85],"along":[53],"with":[54,90,103,152],"growth":[56],"PDB":[59],"database.":[60],"The":[61,84,129],"kinase-PMF":[62,87],"inherits":[63],"and":[66,71],"atom":[67],"types":[68],"PMF04":[70],"uses":[72],"data":[75],"set":[76,94],"872":[78],"complexes":[79],"derive":[81],"potentials.":[83],"evaluated":[89],"an":[91],"external":[92],"test":[93],"containing":[95],"128":[96],"crystal":[98],"structures.":[99],"We":[100],"compared":[101,151],"it":[102],"eight":[104],"commonly":[107],"used":[108],"computer-aided":[110],"design,":[112],"either":[113],"terms":[115],"retrieval":[118],"rate":[119],"retrieving":[121],"\"right\"":[122],"conformations":[123],"or":[124],"virtual":[126],"screening":[127],"study.":[128],"evaluation":[130],"results":[131],"clearly":[132],"demonstrate":[133],"function":[138],"promising":[141],"way":[142],"improve":[144],"prediction":[145],"power":[146],"structure-based":[148],"design":[150],"other":[153],"general":[154],"functions.":[156],"To":[157],"provide":[158],"this":[159],"rescoring":[160],"service":[161],"researchers,":[163],"publicly":[165],"accessible":[166],"Web":[167],"site":[168],"established":[170],"at":[171],"http://202.127.30.184:8080/scoring/index.jsp":[172],".":[173]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":6}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}