{"id":"https://openalex.org/W3097842688","doi":"https://doi.org/10.1186/s13321-020-00466-z","title":"Chemoinformatics-based enumeration of chemical libraries: a tutorial","display_name":"Chemoinformatics-based enumeration of chemical libraries: a tutorial","publication_year":2020,"publication_date":"2020-10-27","ids":{"openalex":"https://openalex.org/W3097842688","doi":"https://doi.org/10.1186/s13321-020-00466-z","mag":"3097842688","pmid":"https://pubmed.ncbi.nlm.nih.gov/33372622"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-020-00466-z","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00466-z","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-020-00466-z.pdf","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://link.springer.com/content/pdf/10.1186/s13321-020-00466-z.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5033903994","display_name":"Fernanda I. Sald\u00edvar\u2010Gonz\u00e1lez","orcid":"https://orcid.org/0000-0002-0435-8662"},"institutions":[{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["MX"],"is_corresponding":true,"raw_author_name":"Fernanda I. Sald\u00edvar-Gonz\u00e1lez","raw_affiliation_strings":["DIFACQUIM Research Group, School of Chemistry, Department of Pharmacy, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, 04510, Mexico, Mexico. fer.saldivarg@gmail.com","DIFACQUIM Research Group, School of Chemistry, Department of Pharmacy, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, 04510, Mexico, Mexico"],"raw_orcid":"https://orcid.org/0000-0002-0435-8662","affiliations":[{"raw_affiliation_string":"DIFACQUIM Research Group, School of Chemistry, Department of Pharmacy, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, 04510, Mexico, Mexico. fer.saldivarg@gmail.com","institution_ids":["https://openalex.org/I8961855"]},{"raw_affiliation_string":"DIFACQUIM Research Group, School of Chemistry, Department of Pharmacy, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, 04510, Mexico, Mexico","institution_ids":["https://openalex.org/I8961855"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009003736","display_name":"C\u00e9sar Sebastian Huerta-Garc\u00eda","orcid":"https://orcid.org/0000-0002-0973-5906"},"institutions":[{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["MX"],"is_corresponding":true,"raw_author_name":"C. Sebastian Huerta-Garc\u00eda","raw_affiliation_strings":["School of Chemistry, Department of Pharmacy, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, 04510, Mexico, Mexico"],"raw_orcid":"https://orcid.org/0000-0002-0973-5906","affiliations":[{"raw_affiliation_string":"School of Chemistry, Department of Pharmacy, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, 04510, Mexico, Mexico","institution_ids":["https://openalex.org/I8961855"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086421148","display_name":"Jos\u00e9 L. Medina\u2010Franco","orcid":"https://orcid.org/0000-0003-4940-1107"},"institutions":[{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["MX"],"is_corresponding":true,"raw_author_name":"Jos\u00e9 L. Medina-Franco","raw_affiliation_strings":["DIFACQUIM Research Group, School of Chemistry, Department of Pharmacy, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, 04510, Mexico, Mexico"],"raw_orcid":"https://orcid.org/0000-0003-4940-1107","affiliations":[{"raw_affiliation_string":"DIFACQUIM Research Group, School of Chemistry, Department of Pharmacy, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida Universidad 3000, 04510, Mexico, Mexico","institution_ids":["https://openalex.org/I8961855"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5009003736","https://openalex.org/A5033903994","https://openalex.org/A5086421148"],"corresponding_institution_ids":["https://openalex.org/I8961855"],"apc_list":{"value":2000,"currency":"USD","value_usd":2000},"apc_paid":{"value":2000,"currency":"USD","value_usd":2000},"fwci":4.9386,"has_fulltext":true,"cited_by_count":86,"citation_normalized_percentile":{"value":0.96067641,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"12","issue":"1","first_page":"64","last_page":"64"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987000226974487,"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":0.9987000226974487,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9925000071525574,"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/T11845","display_name":"Cancer therapeutics and mechanisms","score":0.9865000247955322,"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/cheminformatics","display_name":"Cheminformatics","score":0.9881608486175537},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.791908323764801},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7345654368400574},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.48532834649086},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.45797228813171387},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.4337994456291199},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.42679888010025024},{"id":"https://openalex.org/keywords/enumeration","display_name":"Enumeration","score":0.4118427634239197},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3532804846763611},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3127472400665283},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.116975337266922},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.0987364649772644}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.9881608486175537},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.791908323764801},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7345654368400574},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.48532834649086},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.45797228813171387},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4337994456291199},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.42679888010025024},{"id":"https://openalex.org/C156340839","wikidata":"https://www.wikidata.org/wiki/Q2704791","display_name":"Enumeration","level":2,"score":0.4118427634239197},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3532804846763611},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3127472400665283},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.116975337266922},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0987364649772644},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-020-00466-z","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00466-z","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-020-00466-z.pdf","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},{"id":"pmid:33372622","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33372622","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 cheminformatics","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:7590480","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7590480","pdf_url":null,"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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:7d8efe66f56d431da0540b7951ff0bdd","is_oa":true,"landing_page_url":"https://doaj.org/article/7d8efe66f56d431da0540b7951ff0bdd","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-25 (2020)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-020-00466-z","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00466-z","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-020-00466-z.pdf","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Quality Education","score":0.7699999809265137,"id":"https://metadata.un.org/sdg/4"}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3097842688.pdf","grobid_xml":"https://content.openalex.org/works/W3097842688.grobid-xml"},"referenced_works_count":109,"referenced_works":["https://openalex.org/W53022248","https://openalex.org/W85334525","https://openalex.org/W560846839","https://openalex.org/W1479907129","https://openalex.org/W1501453409","https://openalex.org/W1506449291","https://openalex.org/W1508604947","https://openalex.org/W1548193641","https://openalex.org/W1559648857","https://openalex.org/W1572877850","https://openalex.org/W1757990252","https://openalex.org/W1818186387","https://openalex.org/W1966173732","https://openalex.org/W1966528163","https://openalex.org/W1971849220","https://openalex.org/W1974229648","https://openalex.org/W1975147762","https://openalex.org/W1981737096","https://openalex.org/W1982597534","https://openalex.org/W1989779568","https://openalex.org/W1993492933","https://openalex.org/W1995037393","https://openalex.org/W1996100382","https://openalex.org/W1996673984","https://openalex.org/W2002235085","https://openalex.org/W2009046504","https://openalex.org/W2009046773","https://openalex.org/W2009357736","https://openalex.org/W2015122936","https://openalex.org/W2028326521","https://openalex.org/W2031639913","https://openalex.org/W2038702914","https://openalex.org/W2040103915","https://openalex.org/W2041686943","https://openalex.org/W2043509228","https://openalex.org/W2044115597","https://openalex.org/W2044300739","https://openalex.org/W2060531713","https://openalex.org/W2061843861","https://openalex.org/W2065633704","https://openalex.org/W2069126953","https://openalex.org/W2071704735","https://openalex.org/W2071876342","https://openalex.org/W2072550304","https://openalex.org/W2076779016","https://openalex.org/W2078400994","https://openalex.org/W2079645851","https://openalex.org/W2092817059","https://openalex.org/W2095285023","https://openalex.org/W2096729078","https://openalex.org/W2105649494","https://openalex.org/W2114301477","https://openalex.org/W2114704115","https://openalex.org/W2117057011","https://openalex.org/W2117996566","https://openalex.org/W2120869341","https://openalex.org/W2120932776","https://openalex.org/W2130216967","https://openalex.org/W2132256272","https://openalex.org/W2140010870","https://openalex.org/W2145662716","https://openalex.org/W2156088921","https://openalex.org/W2157132743","https://openalex.org/W2158603760","https://openalex.org/W2160592148","https://openalex.org/W2162586071","https://openalex.org/W2167115266","https://openalex.org/W2183786191","https://openalex.org/W2206169545","https://openalex.org/W2294213638","https://openalex.org/W2304040991","https://openalex.org/W2330173753","https://openalex.org/W2412365387","https://openalex.org/W2418371935","https://openalex.org/W2479599860","https://openalex.org/W2481384427","https://openalex.org/W2488246178","https://openalex.org/W2507264141","https://openalex.org/W2530792149","https://openalex.org/W2551556495","https://openalex.org/W2562973172","https://openalex.org/W2595445187","https://openalex.org/W2621548818","https://openalex.org/W2710202527","https://openalex.org/W2736621985","https://openalex.org/W2742081931","https://openalex.org/W2761112328","https://openalex.org/W2767891136","https://openalex.org/W2791678506","https://openalex.org/W2805839205","https://openalex.org/W2808394256","https://openalex.org/W2810574127","https://openalex.org/W2889555425","https://openalex.org/W2907547898","https://openalex.org/W2912171584","https://openalex.org/W2950155205","https://openalex.org/W2999398700","https://openalex.org/W3003333974","https://openalex.org/W3009202547","https://openalex.org/W3010145447","https://openalex.org/W3016398046","https://openalex.org/W3023799620","https://openalex.org/W3036710069","https://openalex.org/W3165931875","https://openalex.org/W4238106490","https://openalex.org/W4239548009","https://openalex.org/W4246390425","https://openalex.org/W4249482084","https://openalex.org/W4254853397"],"related_works":["https://openalex.org/W4382246684","https://openalex.org/W4387845407","https://openalex.org/W2902857455","https://openalex.org/W4207004502","https://openalex.org/W4212982662","https://openalex.org/W2160244398","https://openalex.org/W2907885506","https://openalex.org/W2022444336","https://openalex.org/W4207063555","https://openalex.org/W2601867172"],"abstract_inverted_index":{"Virtual":[0],"compound":[1],"libraries":[2,36,75],"are":[3],"increasingly":[4],"being":[5],"used":[6],"in":[7,70],"computer-assisted":[8],"drug":[9],"discovery":[10],"applications":[11],"and":[12,30,57,72,93,123,148],"have":[13],"led":[14],"to":[15,22,33,84,140,142],"numerous":[16],"successful":[17],"cases.":[18],"This":[19,61,136],"paper":[20],"aims":[21],"examine":[23],"the":[24,43,50,105,143],"fundamental":[25],"concepts":[26],"of":[27,45,52,104,111,126,146],"library":[28,115],"design":[29],"describe":[31],"how":[32],"enumerate":[34],"virtual":[35],"using":[37,98],"open":[38],"source":[39],"tools.":[40,101],"To":[41],"exemplify":[42],"enumeration":[44],"chemical":[46,59,74,96],"libraries,":[47],"we":[48,107],"emphasize":[49],"use":[51],"pre-validated":[53],"or":[54,77],"reported":[55],"reactions":[56],"accessible":[58],"reagents.":[60],"tutorial":[62],"shows":[63],"a":[64,113,119,124],"step-by-step":[65],"procedure":[66],"for":[67],"anyone":[68],"interested":[69],"designing":[71],"building":[73],"with":[76],"without":[78],"chemoinformatics":[79,100],"experience.":[80],"The":[81],"aim":[82],"is":[83],"explore":[85,94],"various":[86],"methodologies":[87],"proposed":[88],"by":[89],"synthetic":[90],"organic":[91],"chemists":[92],"affordable":[95],"space":[97],"open-access":[99],"As":[102],"part":[103],"tutorial,":[106],"discuss":[108],"three":[109],"examples":[110],"design:":[112],"Diversity-Oriented-Synthesis":[114],"based":[116,130],"on":[117],"lactams,":[118],"bis-heterocyclic":[120],"combinatorial":[121],"library,":[122],"set":[125],"target-oriented":[127],"molecules:":[128],"isoindolinone":[129],"compounds":[131],"as":[132],"potential":[133],"acetylcholinesterase":[134],"inhibitors.":[135],"manuscript":[137],"also":[138],"seeks":[139],"contribute":[141],"critical":[144],"task":[145],"teaching":[147],"learning":[149],"chemoinformatics.":[150]},"counts_by_year":[{"year":2026,"cited_by_count":9},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":23},{"year":2023,"cited_by_count":12},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":14},{"year":2020,"cited_by_count":1}],"updated_date":"2026-08-29T07:29:34.045763","created_date":"2025-10-10T00:00:00"}
