{"id":"https://openalex.org/W4406056388","doi":"https://doi.org/10.1021/acs.jcim.4c01659","title":"End-Point Affinity Estimation of Galectin Ligands by Classical and Semiempirical Quantum Mechanical Potentials","display_name":"End-Point Affinity Estimation of Galectin Ligands by Classical and Semiempirical Quantum Mechanical Potentials","publication_year":2025,"publication_date":"2025-01-04","ids":{"openalex":"https://openalex.org/W4406056388","doi":"https://doi.org/10.1021/acs.jcim.4c01659","pmid":"https://pubmed.ncbi.nlm.nih.gov/39754572"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01659","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01659","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.4c01659","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5041567883","display_name":"Jan Choutka","orcid":"https://orcid.org/0000-0001-6290-9787"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":true,"raw_author_name":"Jan Choutka","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo n\u00e1m. 2, 166 10 Prague, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo n\u00e1m. 2, 166 10 Prague, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077811298","display_name":"Jakub Kaminsk\u00fd","orcid":"https://orcid.org/0000-0001-6347-3022"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Jakub Kaminsk\u00fd","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo n\u00e1m. 2, 166 10 Prague, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo n\u00e1m. 2, 166 10 Prague, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035223959","display_name":"Ercheng Wang","orcid":"https://orcid.org/0000-0003-2074-4077"},"institutions":[{"id":"https://openalex.org/I4210123185","display_name":"Zhejiang Lab","ror":"https://ror.org/02m2h7991","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210123185"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ercheng Wang","raw_affiliation_strings":["Zhejiang Laboratory, Hangzhou 311100, China"],"affiliations":[{"raw_affiliation_string":"Zhejiang Laboratory, Hangzhou 311100, China","institution_ids":["https://openalex.org/I4210123185"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053607317","display_name":"Kamil Parkan","orcid":"https://orcid.org/0000-0001-7585-6004"},"institutions":[{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]},{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Kamil Parkan","raw_affiliation_strings":["Department of Chemistry of Natural Compounds, University of Chemistry and Technology Prague, Technick\u00e1 5, 166 28 Prague, Czech Republic","Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo n\u00e1m. 2, 166 10 Prague, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry of Natural Compounds, University of Chemistry and Technology Prague, Technick\u00e1 5, 166 28 Prague, Czech Republic","institution_ids":["https://openalex.org/I9073902"]},{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo n\u00e1m. 2, 166 10 Prague, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5030099698","display_name":"Radek Pohl","orcid":"https://orcid.org/0000-0001-7898-946X"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Radek Pohl","raw_affiliation_strings":["Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo n\u00e1m. 2, 166 10 Prague, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo n\u00e1m. 2, 166 10 Prague, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5041567883"],"corresponding_institution_ids":["https://openalex.org/I4210145889"],"apc_list":null,"apc_paid":null,"fwci":7.222,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.9703575,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"65","issue":"2","first_page":"762","last_page":"777"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12387","display_name":"Galectins and Cancer Biology","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T12387","display_name":"Galectins and Cancer Biology","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12477","display_name":"Toxin Mechanisms and Immunotoxins","score":0.9915000200271606,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12620","display_name":"Signaling Pathways in Disease","score":0.9786999821662903,"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/affinities","display_name":"Affinities","score":0.8187044858932495},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.740429162979126},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5794617533683777},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5676129460334778},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5437066555023193},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.5394779443740845},{"id":"https://openalex.org/keywords/electron-affinity","display_name":"Electron affinity (data page)","score":0.5053611397743225},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.4996974468231201},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.42913752794265747},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.36170971393585205},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.35040682554244995},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2358947992324829},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.23201042413711548},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.20435070991516113},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.17674246430397034}],"concepts":[{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.8187044858932495},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.740429162979126},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5794617533683777},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5676129460334778},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5437066555023193},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.5394779443740845},{"id":"https://openalex.org/C2781238429","wikidata":"https://www.wikidata.org/wiki/Q5358151","display_name":"Electron affinity (data page)","level":3,"score":0.5053611397743225},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.4996974468231201},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.42913752794265747},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.36170971393585205},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.35040682554244995},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2358947992324829},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.23201042413711548},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20435070991516113},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.17674246430397034},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","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":"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":"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":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D037161","descriptor_name":"Galectins","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},{"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":3,"locations":[{"id":"doi:10.1021/acs.jcim.4c01659","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01659","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39754572","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39754572","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},{"id":"pmh:oai:pubmedcentral.nih.gov:11776057","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11776057","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c01659","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01659","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8299999833106995}],"awards":[{"id":"https://openalex.org/G1484434997","display_name":null,"funder_award_id":"22377111","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8100191236","display_name":null,"funder_award_id":"A1_FPBT_2024_003","funder_id":"https://openalex.org/F4320321005","funder_display_name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy"},{"id":"https://openalex.org/G8767809185","display_name":null,"funder_award_id":"22-17586S","funder_id":"https://openalex.org/F4320321006","funder_display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321005","display_name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy","ror":"https://ror.org/037n8p820"},{"id":"https://openalex.org/F4320321006","display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky","ror":"https://ror.org/01pv73b02"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":77,"referenced_works":["https://openalex.org/W13315112","https://openalex.org/W106859849","https://openalex.org/W1968166922","https://openalex.org/W1968755416","https://openalex.org/W1968984443","https://openalex.org/W1977188687","https://openalex.org/W1977949865","https://openalex.org/W1985588649","https://openalex.org/W1988576626","https://openalex.org/W1988636074","https://openalex.org/W1993248675","https://openalex.org/W2016639550","https://openalex.org/W2022696619","https://openalex.org/W2031168104","https://openalex.org/W2032084435","https://openalex.org/W2036011280","https://openalex.org/W2037570317","https://openalex.org/W2043383571","https://openalex.org/W2043528684","https://openalex.org/W2054881399","https://openalex.org/W2055563809","https://openalex.org/W2061259478","https://openalex.org/W2067484324","https://openalex.org/W2092157292","https://openalex.org/W2095719702","https://openalex.org/W2111278964","https://openalex.org/W2116494521","https://openalex.org/W2119913705","https://openalex.org/W2133094266","https://openalex.org/W2133641393","https://openalex.org/W2140247386","https://openalex.org/W2154278700","https://openalex.org/W2164270482","https://openalex.org/W2285349883","https://openalex.org/W2321812084","https://openalex.org/W2323159942","https://openalex.org/W2323519269","https://openalex.org/W2327161550","https://openalex.org/W2330988604","https://openalex.org/W2332924377","https://openalex.org/W2335804930","https://openalex.org/W2337403656","https://openalex.org/W2582933288","https://openalex.org/W2605801743","https://openalex.org/W2737449748","https://openalex.org/W2759662574","https://openalex.org/W2785772798","https://openalex.org/W2908087786","https://openalex.org/W2911997094","https://openalex.org/W2922133186","https://openalex.org/W2936033307","https://openalex.org/W2954094311","https://openalex.org/W3006355685","https://openalex.org/W3007783889","https://openalex.org/W3008923518","https://openalex.org/W3011377276","https://openalex.org/W3013002235","https://openalex.org/W3020097213","https://openalex.org/W3033793118","https://openalex.org/W3048565185","https://openalex.org/W3127813052","https://openalex.org/W3160459039","https://openalex.org/W3167019654","https://openalex.org/W3174415140","https://openalex.org/W3177009667","https://openalex.org/W4213342439","https://openalex.org/W4282927906","https://openalex.org/W4316500155","https://openalex.org/W4362677501","https://openalex.org/W4382393595","https://openalex.org/W4385755895","https://openalex.org/W4386055296","https://openalex.org/W4387334097","https://openalex.org/W4391560080","https://openalex.org/W4392093325","https://openalex.org/W4393320771","https://openalex.org/W4399808054"],"related_works":["https://openalex.org/W1966793603","https://openalex.org/W2048341727","https://openalex.org/W4400770154","https://openalex.org/W2089507369","https://openalex.org/W2900093373","https://openalex.org/W2045242973","https://openalex.org/W1974433778","https://openalex.org/W2498829061","https://openalex.org/W4399502573","https://openalex.org/W4323037679"],"abstract_inverted_index":{"The":[0,53,169],"use":[1],"of":[2,22,39,106,137,149,171,203,218],"quantum":[3,68],"mechanical":[4,69],"potentials":[5,24],"in":[6,99,121],"protein-ligand":[7],"affinity":[8],"prediction":[9,205,229],"is":[10,28],"becoming":[11],"increasingly":[12],"feasible":[13],"with":[14,45,85,186],"growing":[15],"computational":[16,79],"power.":[17],"To":[18,30],"move":[19],"forward,":[20],"validation":[21],"such":[23],"on":[25,208,226],"real-world":[26],"challenges":[27],"necessary.":[29],"this":[31,100],"end,":[32],"we":[33,213],"have":[34],"collated":[35],"an":[36,172,215],"extensive":[37],"set":[38,131],"over":[40],"a":[41,103,147,157],"thousand":[42],"galectin":[43],"inhibitors":[44],"known":[46],"affinities":[47,192],"and":[48,66,111,223],"docked":[49,54],"them":[50],"into":[51],"galectin-3.":[52],"poses":[55],"were":[56,89,115],"then":[57],"used":[58,90],"to":[59,73,91,124,153,194],"systematically":[60],"evaluate":[61],"several":[62],"modern":[63],"force":[64],"fields":[65],"semiempirical":[67],"(SQM)":[70],"methods":[71,88,98,120],"up":[72],"the":[74,86,96,109,118,128,154,166,177,190,201,204,209,219,227],"tight-binding":[75],"level":[76,182],"under":[77],"consistent":[78],"workflow.":[80],"Implicit":[81],"solvation":[82,93,210],"models":[83],"available":[84],"tested":[87,119,167],"simulate":[92],"effects.":[94],"Overall,":[95],"best":[97],"study":[101],"achieved":[102],"Pearson":[104],"correlation":[105,185],"0.7-0.8":[107],"between":[108,117],"computed":[110],"experimental":[112,195],"affinities.":[113],"There":[114],"differences":[116],"their":[122,224],"ability":[123],"rank":[125],"ligands":[126,150],"across":[127],"entire":[129],"ligand":[130],"as":[132,134],"well":[133],"within":[135],"subsets":[136],"structurally":[138],"similar":[139],"ligands.":[140],"A":[141],"major":[142],"discrepancy":[143],"was":[144,161],"observed":[145],"for":[146,164],"subset":[148],"that":[151,200],"bind":[152],"protein":[155],"via":[156],"halogen":[158],"bond,":[159],"which":[160],"clearly":[162],"challenging":[163],"all":[165],"methods.":[168],"inclusion":[170],"entropic":[173],"term":[174],"calculated":[175,191],"by":[176],"rigid-rotor-harmonic-oscillator":[178],"approximation":[179],"at":[180],"SQM":[181],"slightly":[183],"worsened":[184],"experiment":[187],"but":[188],"brought":[189],"closer":[193],"values.":[196],"We":[197],"also":[198],"found":[199],"success":[202],"strongly":[206],"depended":[207],"model.":[211],"Furthermore,":[212],"provide":[214],"in-depth":[216],"analysis":[217],"individual":[220],"energy":[221],"terms":[222],"effect":[225],"overall":[228],"accuracy.":[230]},"counts_by_year":[{"year":2025,"cited_by_count":7}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
