{"id":"https://openalex.org/W2042388491","doi":"https://doi.org/10.1007/s10822-010-9403-z","title":"Rethinking 3D-QSAR","display_name":"Rethinking 3D-QSAR","publication_year":2010,"publication_date":"2010-11-25","ids":{"openalex":"https://openalex.org/W2042388491","doi":"https://doi.org/10.1007/s10822-010-9403-z","mag":"2042388491","pmid":"https://pubmed.ncbi.nlm.nih.gov/21110063"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-010-9403-z","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-010-9403-z","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-010-9403-z.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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","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/s10822-010-9403-z.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5007003686","display_name":"Richard D. Cramer","orcid":null},"institutions":[{"id":"https://openalex.org/I4210096607","display_name":"Line Corporation (Japan)","ror":"https://ror.org/00qg8pm87","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210096607","https://openalex.org/I60922564"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Richard D. Cramer","raw_affiliation_strings":["Tripos, Inc., 1699 South Hanley Road, St. Louis, MO 63144, USA. cramer@tripos.com","Tripos, Inc"],"affiliations":[{"raw_affiliation_string":"Tripos, Inc., 1699 South Hanley Road, St. Louis, MO 63144, USA. cramer@tripos.com","institution_ids":["https://openalex.org/I4210096607"]},{"raw_affiliation_string":"Tripos, Inc","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5007003686"],"corresponding_institution_ids":["https://openalex.org/I4210096607"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":1.8436,"has_fulltext":true,"cited_by_count":22,"citation_normalized_percentile":{"value":0.85434434,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"25","issue":"3","first_page":"197","last_page":"201"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12039","display_name":"Electron and X-Ray Spectroscopy Techniques","score":0.989799976348877,"subfield":{"id":"https://openalex.org/subfields/2508","display_name":"Surfaces, Coatings and Films"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5641245245933533},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5163828134536743},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.48627936840057373},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.44595953822135925},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.21712669730186462},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17995122075080872}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5641245245933533},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5163828134536743},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.48627936840057373},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44595953822135925},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.21712669730186462},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17995122075080872},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-010-9403-z","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-010-9403-z","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-010-9403-z.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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:21110063","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21110063","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:europepmc.org:2081784","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3051061","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-010-9403-z","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-010-9403-z","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-010-9403-z.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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/11","score":0.6600000262260437,"display_name":"Sustainable cities and communities"}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2042388491.pdf","grobid_xml":"https://content.openalex.org/works/W2042388491.grobid-xml"},"referenced_works_count":15,"referenced_works":["https://openalex.org/W1972650408","https://openalex.org/W1983492171","https://openalex.org/W1989893427","https://openalex.org/W2007730885","https://openalex.org/W2022933628","https://openalex.org/W2039609876","https://openalex.org/W2048495165","https://openalex.org/W2058466816","https://openalex.org/W2081649582","https://openalex.org/W2087661061","https://openalex.org/W2121451691","https://openalex.org/W2124074818","https://openalex.org/W2134450203","https://openalex.org/W2203662632","https://openalex.org/W2419479458"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2551736466","https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2371931285","https://openalex.org/W3117501106","https://openalex.org/W4312831135"],"abstract_inverted_index":{"The":[0],"average":[1],"error":[2],"of":[3,13,35],"pIC50":[4],"prediction":[5],"reported":[6],"for":[7],"140":[8],"structures":[9],"in":[10],"make-and-test":[11],"applications":[12],"topomer":[14,32],"CoMFA":[15],"by":[16],"four":[17],"discovery":[18],"organizations":[19],"is":[20],"0.5.":[21],"This":[22],"remarkable":[23],"accuracy":[24],"can":[25],"be":[26],"understood":[27],"to":[28,44],"result":[29],"from":[30],"a":[31],"pose's":[33],"goal":[34],"generating":[36],"field":[37],"differences":[38],"only":[39],"at":[40],"lattice":[41],"intersections":[42],"adjacent":[43],"intended":[45],"structural":[46],"change.":[47]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":8},{"year":2012,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}