{"id":"https://openalex.org/W1975454507","doi":"https://doi.org/10.1021/ci050379e","title":"The ROBIA Program for Predicting Organic Reactivity","display_name":"The ROBIA Program for Predicting Organic Reactivity","publication_year":2006,"publication_date":"2006-01-21","ids":{"openalex":"https://openalex.org/W1975454507","doi":"https://doi.org/10.1021/ci050379e","mag":"1975454507","pmid":"https://pubmed.ncbi.nlm.nih.gov/16562989"},"language":"en","primary_location":{"id":"doi:10.1021/ci050379e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050379e","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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5070403019","display_name":"Ingrid M. Socorro","orcid":null},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ingrid M. Socorro","raw_affiliation_strings":["Unilever Centre for Molecular Science Informatics, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U. K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unilever Centre for Molecular Science Informatics, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U. K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086984299","display_name":"Jonathan M. Goodman","orcid":"https://orcid.org/0000-0002-8693-9136"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan M. Goodman","raw_affiliation_strings":["Unilever Centre for Molecular Science Informatics, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U. K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unilever Centre for Molecular Science Informatics, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U. K","institution_ids":["https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":null,"apc_paid":null,"fwci":0.6746,"has_fulltext":false,"cited_by_count":30,"citation_normalized_percentile":{"value":0.68945416,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"46","issue":"2","first_page":"606","last_page":"614"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9926999807357788,"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":0.9926999807357788,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9876000285148621,"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/T11746","display_name":"Inorganic and Organometallic Chemistry","score":0.982699990272522,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6488314867019653},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.6167523264884949},{"id":"https://openalex.org/keywords/reactivity","display_name":"Reactivity (psychology)","score":0.6047196984291077},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.16192424297332764}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6488314867019653},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.6167523264884949},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.6047196984291077},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.16192424297332764},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","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":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci050379e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050379e","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:16562989","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16562989","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W1965269139","https://openalex.org/W1978787392","https://openalex.org/W1984451238","https://openalex.org/W1987470703","https://openalex.org/W2030207498","https://openalex.org/W2033293438","https://openalex.org/W2035031507","https://openalex.org/W2078415224","https://openalex.org/W2085276885","https://openalex.org/W2105966118","https://openalex.org/W2131124255","https://openalex.org/W2152153668","https://openalex.org/W2768565525","https://openalex.org/W2952893355"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W3037142710","https://openalex.org/W2418344743","https://openalex.org/W2390279801","https://openalex.org/W2810948209","https://openalex.org/W2358668433","https://openalex.org/W1988034520","https://openalex.org/W2376932109","https://openalex.org/W2091410524"],"abstract_inverted_index":{"A":[0],"program":[1,39,64],"to":[2],"predict":[3],"organic":[4],"reactions,":[5],"ROBIA,":[6],"has":[7,65],"been":[8,66],"developed.":[9],"It":[10],"achieves":[11],"reaction":[12,36,43],"prediction":[13],"on":[14,45],"the":[15,32,46,49,59],"basis":[16,47],"of":[17,48],"coded":[18],"rules":[19],"and":[20,29,35,55],"molecular":[21],"modeling":[22],"calculations,":[23],"generating":[24],"possible":[25,42],"transition":[26],"states,":[27],"intermediates,":[28],"products":[30],"given":[31],"starting":[33],"material":[34],"conditions.":[37],"The":[38,63],"generates":[40],"all":[41],"pathways,":[44],"selected":[50],"transformations":[51],"within":[52],"its":[53],"database,":[54],"evaluates":[56],"them":[57],"selecting":[58],"most":[60],"feasible":[61],"ones.":[62],"successfully":[67],"tested":[68],"against":[69],"several":[70],"examples.":[71]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":4},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":3}],"updated_date":"2026-06-26T08:34:08.712188","created_date":"2025-10-10T00:00:00"}