{"id":"https://openalex.org/W4382918774","doi":"https://doi.org/10.1021/acs.jcim.3c00610","title":"AlvaBuilder: A Software for De Novo Molecular Design","display_name":"AlvaBuilder: A Software for De Novo Molecular Design","publication_year":2023,"publication_date":"2023-07-03","ids":{"openalex":"https://openalex.org/W4382918774","doi":"https://doi.org/10.1021/acs.jcim.3c00610","pmid":"https://pubmed.ncbi.nlm.nih.gov/37399048"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00610","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00610","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00610","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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","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://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00610","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5103118718","display_name":"Andrea Mauri","orcid":"https://orcid.org/0000-0002-1966-4347"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Andrea Mauri","raw_affiliation_strings":["Alvascience Srl, Via Giuseppe Parini, 35, 23900 Lecco, Italy"],"raw_orcid":"https://orcid.org/0000-0002-1966-4347","affiliations":[{"raw_affiliation_string":"Alvascience Srl, Via Giuseppe Parini, 35, 23900 Lecco, Italy","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075999703","display_name":"Matteo Bertola","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Matteo Bertola","raw_affiliation_strings":["Alvascience Srl, Via Giuseppe Parini, 35, 23900 Lecco, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Alvascience Srl, Via Giuseppe Parini, 35, 23900 Lecco, Italy","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5103118718"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":3.9726,"has_fulltext":true,"cited_by_count":23,"citation_normalized_percentile":{"value":0.94836622,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"64","issue":"7","first_page":"2136","last_page":"2142"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9990000128746033,"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/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9854999780654907,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7408644556999207},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6625884175300598},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.6244335174560547},{"id":"https://openalex.org/keywords/matching","display_name":"Matching (statistics)","score":0.5681493282318115},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.5559395551681519},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5360918641090393},{"id":"https://openalex.org/keywords/simple","display_name":"Simple (philosophy)","score":0.4377436935901642},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.34231922030448914},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.19327864050865173},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.15367910265922546},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.13886171579360962}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7408644556999207},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6625884175300598},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.6244335174560547},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.5681493282318115},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5559395551681519},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5360918641090393},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.4377436935901642},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34231922030448914},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.19327864050865173},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.15367910265922546},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13886171579360962},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[{"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":"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":"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":"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":"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}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.3c00610","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00610","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00610","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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37399048","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37399048","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:11005826","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11005826","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11005826/pdf/ci3c00610.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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","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.3c00610","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00610","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00610","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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","score":0.4300000071525574,"display_name":"Industry, innovation and infrastructure"}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4382918774.pdf","grobid_xml":"https://content.openalex.org/works/W4382918774.grobid-xml"},"referenced_works_count":33,"referenced_works":["https://openalex.org/W1975147762","https://openalex.org/W1988037271","https://openalex.org/W1992008046","https://openalex.org/W2015870870","https://openalex.org/W2023818227","https://openalex.org/W2028279608","https://openalex.org/W2033495141","https://openalex.org/W2034549041","https://openalex.org/W2052008210","https://openalex.org/W2060531713","https://openalex.org/W2061650979","https://openalex.org/W2066273100","https://openalex.org/W2087315554","https://openalex.org/W2125411036","https://openalex.org/W2160592148","https://openalex.org/W2170796849","https://openalex.org/W2313968233","https://openalex.org/W2529996553","https://openalex.org/W2738012414","https://openalex.org/W2887459817","https://openalex.org/W2889555425","https://openalex.org/W2900694120","https://openalex.org/W2953128081","https://openalex.org/W2999001809","https://openalex.org/W2999242200","https://openalex.org/W3098269892","https://openalex.org/W3127347132","https://openalex.org/W3165171933","https://openalex.org/W4213151958","https://openalex.org/W4229016081","https://openalex.org/W4244050815","https://openalex.org/W4307549491","https://openalex.org/W6610918142"],"related_works":["https://openalex.org/W1518515965","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W1978931025","https://openalex.org/W3149724803","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W4379468083","https://openalex.org/W2155827364"],"abstract_inverted_index":{"AlvaBuilder":[0,108],"is":[1,109],"a":[2,27,59,80,104],"software":[3,95],"tool":[4],"for":[5,103],"de":[6],"novo":[7],"molecular":[8,40,50],"design":[9,55,100],"and":[10,34,47],"can":[11,23,36,96],"be":[12,24,37,97],"used":[13,53,98],"to":[14,54,58,99],"generate":[15],"novel":[16],"molecules":[17,63,77],"having":[18],"desirable":[19],"characteristics.":[20],"Such":[21],"characteristics":[22],"defined":[25,105],"using":[26],"simple":[28],"step":[29,31],"by":[30,73,85],"graphical":[32],"interface,":[33],"they":[35,70],"based":[38],"on":[39,42,48],"descriptors,":[41],"predictions":[43],"of":[44,76],"QSAR/QSPR":[45],"models,":[46],"matching":[49],"fragments":[51,75],"or":[52],"compounds":[56,102],"similar":[57],"given":[60],"one.":[61],"The":[62],"generated":[64],"are":[65,71],"always":[66],"syntactically":[67],"valid":[68],"since":[69],"composed":[72],"combining":[74],"taken":[78],"from":[79],"training":[81],"data":[82],"set":[83],"chosen":[84],"the":[86,94],"user.":[87],"In":[88],"this":[89],"paper,":[90],"we":[91],"demonstrate":[92],"how":[93],"new":[101],"case":[106],"study.":[107],"available":[110],"at":[111],"https://www.alvascience.com/alvabuilder/.":[112]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":3}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}