{"id":"https://openalex.org/W4380538360","doi":"https://doi.org/10.1007/s10822-023-00507-3","title":"On the construction of LIECE models for the serotonin receptor 5-HT$$_{\\text {2A}}$$R","display_name":"On the construction of LIECE models for the serotonin receptor 5-HT$$_{\\text {2A}}$$R","publication_year":2023,"publication_date":"2023-06-14","ids":{"openalex":"https://openalex.org/W4380538360","doi":"https://doi.org/10.1007/s10822-023-00507-3","pmid":"https://pubmed.ncbi.nlm.nih.gov/37312012"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-023-00507-3","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-023-00507-3","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00507-3.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00507-3.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082627748","display_name":"Aida Shahraki","orcid":"https://orcid.org/0000-0002-0507-8152"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Aida Shahraki","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Philipps-University Marburg, Marbacher Weg 8, 35032, Marburg, Germany","Department of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Philipps-University Marburg, Marbacher Weg 8, 35032, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069377650","display_name":"Jana Selent","orcid":"https://orcid.org/0000-0002-1844-4449"},"institutions":[{"id":"https://openalex.org/I2801864671","display_name":"Barcelona Biomedical Research Park","ror":"https://ror.org/05sajct49","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2801864671"]},{"id":"https://openalex.org/I170486558","display_name":"Pompeu Fabra University","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jana Selent","raw_affiliation_strings":["Research Programme on Biomedical Informatics, Hospital del Mar Research Institute and Pompeu Fabra University, 08003, Barcelona, Spain","Research Programme on Biomedical Informatics, Hospital del Mar Research Institute and Pompeu Fabra University, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Programme on Biomedical Informatics, Hospital del Mar Research Institute and Pompeu Fabra University, 08003, Barcelona, Spain","institution_ids":["https://openalex.org/I170486558","https://openalex.org/I2801864671"]},{"raw_affiliation_string":"Research Programme on Biomedical Informatics, Hospital del Mar Research Institute and Pompeu Fabra University, Barcelona, Spain","institution_ids":["https://openalex.org/I170486558"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048470753","display_name":"Peter Kolb","orcid":"https://orcid.org/0000-0003-4089-614X"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Peter Kolb","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Philipps-University Marburg, Marbacher Weg 8, 35032, Marburg, Germany. peter.kolb@uni-marburg.de","Department of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Philipps-University Marburg, Marbacher Weg 8, 35032, Marburg, Germany. peter.kolb@uni-marburg.de","institution_ids":[]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5048470753"],"corresponding_institution_ids":["https://openalex.org/I161103922"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":0.2989,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.62842114,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"37","issue":"7","first_page":"313","last_page":"323"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9983999729156494,"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":0.9983999729156494,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9850999712944031,"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/T10056","display_name":"Neurotransmitter Receptor Influence on Behavior","score":0.9829999804496765,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/comparability","display_name":"Comparability","score":0.723903238773346},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5754256248474121},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.511760950088501},{"id":"https://openalex.org/keywords/5-ht-receptor","display_name":"5-HT receptor","score":0.495157390832901},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.45505648851394653},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.4102100431919098},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.38230404257774353},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.32278692722320557},{"id":"https://openalex.org/keywords/serotonin","display_name":"Serotonin","score":0.3197956383228302},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2280750870704651},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1701667308807373},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.11834630370140076},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.10649353265762329}],"concepts":[{"id":"https://openalex.org/C197947376","wikidata":"https://www.wikidata.org/wiki/Q5155608","display_name":"Comparability","level":2,"score":0.723903238773346},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5754256248474121},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.511760950088501},{"id":"https://openalex.org/C53910766","wikidata":"https://www.wikidata.org/wiki/Q238516","display_name":"5-HT receptor","level":4,"score":0.495157390832901},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.45505648851394653},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.4102100431919098},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.38230404257774353},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.32278692722320557},{"id":"https://openalex.org/C2775864247","wikidata":"https://www.wikidata.org/wiki/Q167934","display_name":"Serotonin","level":3,"score":0.3197956383228302},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2280750870704651},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1701667308807373},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.11834630370140076},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.10649353265762329},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"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":"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":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011985","descriptor_name":"Receptors, Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012701","descriptor_name":"Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012701","descriptor_name":"Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012701","descriptor_name":"Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012701","descriptor_name":"Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012701","descriptor_name":"Serotonin","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1007/s10822-023-00507-3","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-023-00507-3","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00507-3.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:37312012","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37312012","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},{"id":"pmh:oai:repositori.upf.edu:10230/59368","is_oa":true,"landing_page_url":"http://hdl.handle.net/10230/59368","pdf_url":"http://repositori.upf.edu/bitstream/10230/59368/1/Shahraki_jca_cons.pdf","source":{"id":"https://openalex.org/S4306402615","display_name":"Repositori digital de la UPF (Universitat Pompeu Fabra)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I170486558","host_organization_name":"Universitat Pompeu Fabra","host_organization_lineage":["https://openalex.org/I170486558"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:10276788","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10276788","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10276788/pdf/10822_2023_Article_507.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-023-00507-3","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-023-00507-3","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00507-3.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.8700000047683716,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G2164400546","display_name":null,"funder_award_id":"PI18/00094","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G2714047790","display_name":null,"funder_award_id":"C18/00030","funder_id":"https://openalex.org/F4320334923","funder_display_name":"Instituto de Salud Carlos III"},{"id":"https://openalex.org/G3781834697","display_name":null,"funder_award_id":"1EW1909","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G778313446","display_name":null,"funder_award_id":"KO4065/5-1","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G812078841","display_name":"PSYBIAS - Ein neuartiges Paradigma f\u00fcr eine effektive und sichere Behandlung von Schizophrenie: (Ant)agonisten mit Bias und einem charakteristischen polypharmakologischen Profil","funder_award_id":"01EW1909","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"}],"funders":[{"id":"https://openalex.org/F4320310905","display_name":"Philipps-Universit\u00e4t Marburg","ror":"https://ror.org/01rdrb571"},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"},{"id":"https://openalex.org/F4320334923","display_name":"Instituto de Salud Carlos III","ror":"https://ror.org/00ca2c886"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4380538360.pdf"},"referenced_works_count":38,"referenced_works":["https://openalex.org/W255996521","https://openalex.org/W928127617","https://openalex.org/W1573009101","https://openalex.org/W1727963951","https://openalex.org/W1833104430","https://openalex.org/W1972820606","https://openalex.org/W1977376049","https://openalex.org/W1979700184","https://openalex.org/W1980439126","https://openalex.org/W1983814298","https://openalex.org/W2000350990","https://openalex.org/W2006427735","https://openalex.org/W2008130105","https://openalex.org/W2021520922","https://openalex.org/W2024952531","https://openalex.org/W2051060071","https://openalex.org/W2069948136","https://openalex.org/W2073024446","https://openalex.org/W2077604455","https://openalex.org/W2078374001","https://openalex.org/W2090319774","https://openalex.org/W2109634402","https://openalex.org/W2121895929","https://openalex.org/W2127339766","https://openalex.org/W2132262459","https://openalex.org/W2132629607","https://openalex.org/W2147421370","https://openalex.org/W2153853866","https://openalex.org/W2161787349","https://openalex.org/W2245189293","https://openalex.org/W2460049929","https://openalex.org/W2910157234","https://openalex.org/W2911542458","https://openalex.org/W2963637094","https://openalex.org/W3086773311","https://openalex.org/W3099459562","https://openalex.org/W4211150788","https://openalex.org/W4254687493"],"related_works":["https://openalex.org/W2058091174","https://openalex.org/W3099606857","https://openalex.org/W1828383458","https://openalex.org/W4206347286","https://openalex.org/W2156790153","https://openalex.org/W2419529664","https://openalex.org/W4290155861","https://openalex.org/W2037492675","https://openalex.org/W2016684134","https://openalex.org/W1976805986"],"abstract_inverted_index":{").":[0],"Here,":[1],"we":[2],"developed":[3],"simple":[4],"models":[5],"based":[6],"on":[7,41],"the":[8,22,42,45,49,53,55,62],"Linear":[9],"Interaction":[10],"Energy":[11],"approximation":[12],"to":[13,61],"free":[14],"energy":[15],"calculation":[16],"for":[17],"a":[18],"G":[19],"protein-coupled":[20],"receptor,":[21,54],"serotonin":[23],"receptor":[24],"2A,":[25],"and":[26,58],"critically":[27],"evaluated":[28],"their":[29],"accuracy.":[30],"Several":[31],"lessons":[32],"can":[33],"be":[34],"taken":[35],"from":[36],"our":[37],"calculations,":[38],"providing":[39],"information":[40],"influence":[43],"of":[44,52],"docking":[46],"software":[47],"used,":[48],"conformational":[50],"state":[51],"cocrystallized":[56],"ligand,":[57],"its":[59],"comparability":[60],"training/test":[63],"ligands.":[64]},"counts_by_year":[{"year":2025,"cited_by_count":2}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2023-06-14T00:00:00"}