{"id":"https://openalex.org/W2549035793","doi":"https://doi.org/10.1021/acs.jcim.6b00505","title":"MayaChemTools: An Open Source Package for Computational Drug Discovery","display_name":"MayaChemTools: An Open Source Package for Computational Drug Discovery","publication_year":2016,"publication_date":"2016-11-04","ids":{"openalex":"https://openalex.org/W2549035793","doi":"https://doi.org/10.1021/acs.jcim.6b00505","mag":"2549035793","pmid":"https://pubmed.ncbi.nlm.nih.gov/28024397"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00505","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00505","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/A5077990405","display_name":"Manish Sud","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Manish Sud","raw_affiliation_strings":["4411 Cather Avenue, San Diego, California 92122, United States"],"affiliations":[{"raw_affiliation_string":"4411 Cather Avenue, San Diego, California 92122, United States","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5077990405"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":6.891,"has_fulltext":false,"cited_by_count":84,"citation_normalized_percentile":{"value":0.97033097,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"56","issue":"12","first_page":"2292","last_page":"2297"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T13937","display_name":"Genetics, Bioinformatics, and Biomedical Research","score":0.9732000231742859,"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":0.9175000190734863,"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/drug-discovery","display_name":"Drug discovery","score":0.6644303798675537},{"id":"https://openalex.org/keywords/open-source","display_name":"Open source","score":0.6024083495140076},{"id":"https://openalex.org/keywords/r-package","display_name":"R package","score":0.5607163906097412},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5527016520500183},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4195708632469177},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3420111835002899},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.19453033804893494},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.15643304586410522},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.1430472433567047},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.1392064392566681},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10417449474334717},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.07465735077857971}],"concepts":[{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6644303798675537},{"id":"https://openalex.org/C3018397939","wikidata":"https://www.wikidata.org/wiki/Q3644502","display_name":"Open source","level":3,"score":0.6024083495140076},{"id":"https://openalex.org/C2984074130","wikidata":"https://www.wikidata.org/wiki/Q73539779","display_name":"R package","level":2,"score":0.5607163906097412},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5527016520500183},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4195708632469177},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3420111835002899},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.19453033804893494},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.15643304586410522},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.1430472433567047},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.1392064392566681},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10417449474334717},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.07465735077857971}],"mesh":[{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":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":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6b00505","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00505","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:28024397","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28024397","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":[{"id":"https://metadata.un.org/sdg/17","score":0.49000000953674316,"display_name":"Partnerships for the goals"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1966316733","https://openalex.org/W1969178306","https://openalex.org/W1972156862","https://openalex.org/W1974880836","https://openalex.org/W1988037271","https://openalex.org/W1993421185","https://openalex.org/W1996100382","https://openalex.org/W2016979469","https://openalex.org/W2021748110","https://openalex.org/W2026910177","https://openalex.org/W2030971064","https://openalex.org/W2031372687","https://openalex.org/W2033495141","https://openalex.org/W2066273100","https://openalex.org/W2085822586","https://openalex.org/W2089589794","https://openalex.org/W2096729078","https://openalex.org/W2105649494","https://openalex.org/W2132842501","https://openalex.org/W2147421370","https://openalex.org/W2161239029","https://openalex.org/W2169622092","https://openalex.org/W2169678694","https://openalex.org/W2200017991","https://openalex.org/W2274656763","https://openalex.org/W2792455800","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2480711475","https://openalex.org/W2754214645","https://openalex.org/W4206379684","https://openalex.org/W2124842464","https://openalex.org/W2382657549","https://openalex.org/W2013003323","https://openalex.org/W1981076832","https://openalex.org/W2024773645","https://openalex.org/W2001717001","https://openalex.org/W2043147644"],"abstract_inverted_index":{"MayaChemTools":[0,39,162],"is":[1,163],"a":[2,13,62],"growing":[3],"collection":[4],"of":[5,15,25,28,36,51,61,65,84,123,132,152,173],"Perl":[6],"scripts,":[7],"modules,":[8],"and":[9,23,34,49,57,75,78,114,121,140,143,154],"classes":[10,155],"to":[11,88],"support":[12],"variety":[14],"computational":[16],"drug":[17],"discovery":[18],"needs,":[19],"such":[20,68],"as":[21,69,177],"manipulation":[22,48],"analysis":[24,50],"data,":[26],"generation":[27,83],"two-dimensional":[29],"(2D)":[30],"fingerprints,":[31],"similarity":[32,119,124],"searching,":[33],"calculation":[35,60,122],"physicochemical":[37,66],"properties.":[38],"provides":[40],"command":[41],"line":[42],"scripts":[43],"for":[44,159],"the":[45,135,171,174,180],"following":[46],"tasks:":[47],"data":[52,145],"in":[53,134],"SD,":[54],"CSV/TSV,":[55],"sequence/alignments,":[56],"PDB":[58],"files;":[59],"key":[63],"set":[64,151],"properties,":[67],"molecular":[70],"weight,":[71],"hydrogen":[72],"bond":[73],"donors":[74],"acceptors,":[76],"logP,":[77],"topological":[79,101,104,107,110,115],"polar":[80],"surface":[81],"area;":[82],"2D":[85,128],"fingerprints":[86],"corresponding":[87],"atom":[89,91,102,105,108,112,117],"neighborhoods,":[90],"types,":[92],"E-state":[93],"indices,":[94],"extended":[95],"connectivity,":[96],"MACCS":[97],"keys,":[98],"path":[99],"lengths,":[100],"pairs,":[103,113],"triplets,":[106],"torsions,":[109],"pharmacophore":[111,116],"triplets;":[118],"searching":[120],"matrices":[125],"using":[126],"available":[127,158,165],"fingerprints;":[129],"listing":[130],"properties":[131],"elements":[133],"periodic":[136],"table,":[137],"amino":[138],"acids,":[139],"nucleic":[141],"acids;":[142],"exporting":[144],"from":[146],"relational":[147],"databases.":[148],"An":[149],"extensive":[150],"modules":[153],"are":[156],"also":[157],"custom":[160],"development.":[161],"freely":[164],"online":[166],"at":[167],"www.MayaChemTools.org":[168],",":[169],"under":[170],"terms":[172],"GNU":[175],"LGPL,":[176],"published":[178],"by":[179],"Free":[181],"Software":[182],"Foundation.":[183]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":10},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":15},{"year":2020,"cited_by_count":15},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1}],"updated_date":"2026-04-02T15:55:50.835912","created_date":"2025-10-10T00:00:00"}
