{"id":"https://openalex.org/W4220863353","doi":"https://doi.org/10.1007/s10822-022-00449-2","title":"Ligand-based approaches to activity prediction for the early stage of structure\u2013activity\u2013relationship progression","display_name":"Ligand-based approaches to activity prediction for the early stage of structure\u2013activity\u2013relationship progression","publication_year":2022,"publication_date":"2022-03-01","ids":{"openalex":"https://openalex.org/W4220863353","doi":"https://doi.org/10.1007/s10822-022-00449-2","pmid":"https://pubmed.ncbi.nlm.nih.gov/35348984"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-022-00449-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-022-00449-2","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/A5087319223","display_name":"Itsuki Maeda","orcid":"https://orcid.org/0000-0001-8097-6166"},"institutions":[{"id":"https://openalex.org/I75917431","display_name":"Nara Institute of Science and Technology","ror":"https://ror.org/05bhada84","country_code":"JP","type":"education","lineage":["https://openalex.org/I75917431"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Itsuki Maeda","raw_affiliation_strings":["Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan"],"affiliations":[{"raw_affiliation_string":"Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan","institution_ids":["https://openalex.org/I75917431"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044215198","display_name":"Akinori Sato","orcid":"https://orcid.org/0000-0002-1599-8251"},"institutions":[{"id":"https://openalex.org/I75917431","display_name":"Nara Institute of Science and Technology","ror":"https://ror.org/05bhada84","country_code":"JP","type":"education","lineage":["https://openalex.org/I75917431"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Akinori Sato","raw_affiliation_strings":["Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan"],"affiliations":[{"raw_affiliation_string":"Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan","institution_ids":["https://openalex.org/I75917431"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052401015","display_name":"Shunsuke Tamura","orcid":"https://orcid.org/0000-0003-4889-6603"},"institutions":[{"id":"https://openalex.org/I75917431","display_name":"Nara Institute of Science and Technology","ror":"https://ror.org/05bhada84","country_code":"JP","type":"education","lineage":["https://openalex.org/I75917431"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Shunsuke Tamura","raw_affiliation_strings":["Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan"],"affiliations":[{"raw_affiliation_string":"Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan","institution_ids":["https://openalex.org/I75917431"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007145690","display_name":"Tomoyuki Miyao","orcid":"https://orcid.org/0000-0002-8769-2702"},"institutions":[{"id":"https://openalex.org/I75917431","display_name":"Nara Institute of Science and Technology","ror":"https://ror.org/05bhada84","country_code":"JP","type":"education","lineage":["https://openalex.org/I75917431"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Tomoyuki Miyao","raw_affiliation_strings":["Data Science Center, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan. miyao@dsc.naist.jp","Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan. miyao@dsc.naist.jp","Data Science Center, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan"],"affiliations":[{"raw_affiliation_string":"Data Science Center, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan. miyao@dsc.naist.jp","institution_ids":[]},{"raw_affiliation_string":"Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan. miyao@dsc.naist.jp","institution_ids":[]},{"raw_affiliation_string":"Data Science Center, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan","institution_ids":["https://openalex.org/I75917431"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5007145690"],"corresponding_institution_ids":["https://openalex.org/I75917431"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.6015,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.69013673,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"36","issue":"3","first_page":"237","last_page":"252"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9868999719619751,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9793000221252441,"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/computational-biology","display_name":"Computational biology","score":0.4686792492866516},{"id":"https://openalex.org/keywords/stage","display_name":"Stage (stratigraphy)","score":0.4293361306190491},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4254534840583801},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33631807565689087},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.33537721633911133},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.3288758397102356},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.32705533504486084},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.28589755296707153},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.23286184668540955},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.16323861479759216},{"id":"https://openalex.org/keywords/paleontology","display_name":"Paleontology","score":0.06274953484535217}],"concepts":[{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4686792492866516},{"id":"https://openalex.org/C146357865","wikidata":"https://www.wikidata.org/wiki/Q1123245","display_name":"Stage (stratigraphy)","level":2,"score":0.4293361306190491},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4254534840583801},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33631807565689087},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.33537721633911133},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.3288758397102356},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.32705533504486084},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.28589755296707153},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.23286184668540955},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.16323861479759216},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.06274953484535217}],"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":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-022-00449-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-022-00449-2","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:35348984","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35348984","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":[],"awards":[{"id":"https://openalex.org/G3327252907","display_name":null,"funder_award_id":"Grant-in-Aid for Transformative Research Areas (A) 21A204 Digitalization-driven Transformative Organic Synthesis (Digi-TOS)","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"}],"funders":[{"id":"https://openalex.org/F4320320912","display_name":"Ministry of Education, Culture, Sports, Science and Technology","ror":"https://ror.org/048rj2z13"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1604884792","https://openalex.org/W1988037271","https://openalex.org/W2027065525","https://openalex.org/W2043202573","https://openalex.org/W2065014569","https://openalex.org/W2081301924","https://openalex.org/W2083620785","https://openalex.org/W2087347434","https://openalex.org/W2165557159","https://openalex.org/W2320534770","https://openalex.org/W2490034475","https://openalex.org/W2787709708","https://openalex.org/W2810596708","https://openalex.org/W2900090807","https://openalex.org/W2949676527","https://openalex.org/W3005009369","https://openalex.org/W3015847087","https://openalex.org/W3018495986","https://openalex.org/W3029442503","https://openalex.org/W3032781902","https://openalex.org/W3092524006","https://openalex.org/W3097145107","https://openalex.org/W3118566429","https://openalex.org/W3120428435","https://openalex.org/W3159656606","https://openalex.org/W4230674625","https://openalex.org/W4393507696"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2082860237","https://openalex.org/W2119695867","https://openalex.org/W2130076355","https://openalex.org/W1990804418","https://openalex.org/W1993764875","https://openalex.org/W2046158694","https://openalex.org/W2788277189","https://openalex.org/W2013243191","https://openalex.org/W1971568933"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}