{"id":"https://openalex.org/W2936076700","doi":"https://doi.org/10.1007/s10822-019-00201-3","title":"Evaluating the performance of MM/PBSA for binding affinity prediction using class A GPCR crystal structures","display_name":"Evaluating the performance of MM/PBSA for binding affinity prediction using class A GPCR crystal structures","publication_year":2019,"publication_date":"2019-04-15","ids":{"openalex":"https://openalex.org/W2936076700","doi":"https://doi.org/10.1007/s10822-019-00201-3","mag":"2936076700","pmid":"https://pubmed.ncbi.nlm.nih.gov/30989574"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-019-00201-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-019-00201-3","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5062893930","display_name":"Mei Qian Yau","orcid":"https://orcid.org/0000-0002-4264-2349"},"institutions":[{"id":"https://openalex.org/I4210143550","display_name":"Taylor's University","ror":"https://ror.org/0498pcx51","country_code":"MY","type":"education","lineage":["https://openalex.org/I4210143550"]}],"countries":["MY"],"is_corresponding":false,"raw_author_name":"Mei Qian Yau","raw_affiliation_strings":["School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylor's, 47500, Subang Jaya, Selangor, Malaysia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylor's, 47500, Subang Jaya, Selangor, Malaysia","institution_ids":["https://openalex.org/I4210143550"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074628634","display_name":"Abigail L. Emtage","orcid":"https://orcid.org/0000-0001-7763-0076"},"institutions":[{"id":"https://openalex.org/I155043079","display_name":"University of Nottingham Malaysia Campus","ror":"https://ror.org/04mz9mt17","country_code":"MY","type":"education","lineage":["https://openalex.org/I142263535","https://openalex.org/I155043079"]}],"countries":["MY"],"is_corresponding":false,"raw_author_name":"Abigail L. Emtage","raw_affiliation_strings":["School of Pharmacy, The University of Nottingham Malaysia Campus, Jalan Broga, 43500, Semenyih, Selangor, Malaysia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy, The University of Nottingham Malaysia Campus, Jalan Broga, 43500, Semenyih, Selangor, Malaysia","institution_ids":["https://openalex.org/I155043079"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065660374","display_name":"Nathaniel J. Y. Chan","orcid":null},"institutions":[{"id":"https://openalex.org/I4210143550","display_name":"Taylor's University","ror":"https://ror.org/0498pcx51","country_code":"MY","type":"education","lineage":["https://openalex.org/I4210143550"]}],"countries":["MY"],"is_corresponding":false,"raw_author_name":"Nathaniel J. Y. Chan","raw_affiliation_strings":["School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylor's, 47500, Subang Jaya, Selangor, Malaysia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylor's, 47500, Subang Jaya, Selangor, Malaysia","institution_ids":["https://openalex.org/I4210143550"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064914354","display_name":"Stephen W. Doughty","orcid":"https://orcid.org/0000-0002-7690-2938"},"institutions":[{"id":"https://openalex.org/I122655420","display_name":"RCSI & UCD Malaysia Campus","ror":"https://ror.org/0474gs458","country_code":"MY","type":"healthcare","lineage":["https://openalex.org/I122655420"]}],"countries":["MY"],"is_corresponding":false,"raw_author_name":"Stephen W. Doughty","raw_affiliation_strings":["RCSI and UCD Malaysia Campus, No. 4 Jalan Sepoy Lines, 10450, George Town, Penang, Malaysia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"RCSI and UCD Malaysia Campus, No. 4 Jalan Sepoy Lines, 10450, George Town, Penang, Malaysia","institution_ids":["https://openalex.org/I122655420"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031012561","display_name":"Jason Siau Ee Loo","orcid":"https://orcid.org/0000-0001-6976-3282"},"institutions":[{"id":"https://openalex.org/I4210143550","display_name":"Taylor's University","ror":"https://ror.org/0498pcx51","country_code":"MY","type":"education","lineage":["https://openalex.org/I4210143550"]}],"countries":["MY"],"is_corresponding":true,"raw_author_name":"Jason S. E. Loo","raw_affiliation_strings":["School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylor's, 47500, Subang Jaya, Selangor, Malaysia. JasonSiauEe.Loo@taylors.edu.my","School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylor's, 47500, Subang Jaya, Selangor, Malaysia"],"raw_orcid":"https://orcid.org/0000-0001-6976-3282","affiliations":[{"raw_affiliation_string":"School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylor's, 47500, Subang Jaya, Selangor, Malaysia. JasonSiauEe.Loo@taylors.edu.my","institution_ids":["https://openalex.org/I4210143550"]},{"raw_affiliation_string":"School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylor's, 47500, Subang Jaya, Selangor, Malaysia","institution_ids":["https://openalex.org/I4210143550"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5031012561"],"corresponding_institution_ids":["https://openalex.org/I4210143550"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.3677,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.80878364,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"33","issue":"5","first_page":"487","last_page":"496"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9998000264167786,"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/T10814","display_name":"Neuropeptides and Animal Physiology","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9977999925613403,"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/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.7501751184463501},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5887621641159058},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5373697876930237},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5217146277427673},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.484508216381073},{"id":"https://openalex.org/keywords/cannabinoid-receptor","display_name":"Cannabinoid receptor","score":0.4843805730342865},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.36078372597694397},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.33800071477890015},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.2676587700843811},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.15102452039718628},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.146025151014328},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1149149239063263}],"concepts":[{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.7501751184463501},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5887621641159058},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5373697876930237},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5217146277427673},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.484508216381073},{"id":"https://openalex.org/C148001335","wikidata":"https://www.wikidata.org/wiki/Q421237","display_name":"Cannabinoid receptor","level":4,"score":0.4843805730342865},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.36078372597694397},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.33800071477890015},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.2676587700843811},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.15102452039718628},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.146025151014328},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1149149239063263},{"id":"https://openalex.org/C2778938600","wikidata":"https://www.wikidata.org/wiki/Q389934","display_name":"Agonist","level":3,"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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics 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},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-019-00201-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-019-00201-3","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:30989574","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30989574","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.6100000143051147,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":66,"referenced_works":["https://openalex.org/W1825353903","https://openalex.org/W1972148009","https://openalex.org/W1974734322","https://openalex.org/W1975580333","https://openalex.org/W1975691556","https://openalex.org/W1976499671","https://openalex.org/W1978498560","https://openalex.org/W1982498753","https://openalex.org/W1991483463","https://openalex.org/W1993403967","https://openalex.org/W1995807192","https://openalex.org/W2004676220","https://openalex.org/W2016380176","https://openalex.org/W2018633278","https://openalex.org/W2018954741","https://openalex.org/W2021750784","https://openalex.org/W2025116694","https://openalex.org/W2027423337","https://openalex.org/W2035266068","https://openalex.org/W2037385653","https://openalex.org/W2042118480","https://openalex.org/W2044172327","https://openalex.org/W2045683699","https://openalex.org/W2047567287","https://openalex.org/W2048214699","https://openalex.org/W2054788798","https://openalex.org/W2057477511","https://openalex.org/W2059013803","https://openalex.org/W2061147611","https://openalex.org/W2065838297","https://openalex.org/W2067174909","https://openalex.org/W2073023478","https://openalex.org/W2085405156","https://openalex.org/W2092443343","https://openalex.org/W2095719702","https://openalex.org/W2098971704","https://openalex.org/W2104477830","https://openalex.org/W2106383417","https://openalex.org/W2106434473","https://openalex.org/W2109014958","https://openalex.org/W2110188817","https://openalex.org/W2112855704","https://openalex.org/W2114162221","https://openalex.org/W2120898782","https://openalex.org/W2120988271","https://openalex.org/W2121895929","https://openalex.org/W2122977308","https://openalex.org/W2128572087","https://openalex.org/W2130479394","https://openalex.org/W2142868265","https://openalex.org/W2147993766","https://openalex.org/W2148893085","https://openalex.org/W2149963584","https://openalex.org/W2160916136","https://openalex.org/W2161605421","https://openalex.org/W2200017991","https://openalex.org/W2280552799","https://openalex.org/W2332764255","https://openalex.org/W2334483166","https://openalex.org/W2515356632","https://openalex.org/W2536259549","https://openalex.org/W2558999090","https://openalex.org/W2620694658","https://openalex.org/W2768177014","https://openalex.org/W2776025542","https://openalex.org/W2782382515"],"related_works":["https://openalex.org/W2414729539","https://openalex.org/W1980551862","https://openalex.org/W2108350266","https://openalex.org/W4315498887","https://openalex.org/W1989780429","https://openalex.org/W2160806943","https://openalex.org/W2000096903","https://openalex.org/W2034563028","https://openalex.org/W1990241706","https://openalex.org/W4380998201"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":7},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":2}],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2025-10-10T00:00:00"}
