{"id":"https://openalex.org/W2089887872","doi":"https://doi.org/10.1021/ci6002637","title":"Docking Ligands into Flexible and Solvated Macromolecules. 1. Development and Validation of FITTED 1.0","display_name":"Docking Ligands into Flexible and Solvated Macromolecules. 1. Development and Validation of FITTED 1.0","publication_year":2007,"publication_date":"2007-02-17","ids":{"openalex":"https://openalex.org/W2089887872","doi":"https://doi.org/10.1021/ci6002637","mag":"2089887872","pmid":"https://pubmed.ncbi.nlm.nih.gov/17305329"},"language":"en","primary_location":{"id":"doi:10.1021/ci6002637","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci6002637","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/A5005015476","display_name":"Christopher R. Corbeil","orcid":"https://orcid.org/0000-0001-7657-0286"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Christopher R. Corbeil","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke St W, Montreal, Quebec, Canada H3A 2K6"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke St W, Montreal, Quebec, Canada H3A 2K6","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033668564","display_name":"Pablo Englebienne","orcid":null},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Pablo Englebienne","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke St W, Montreal, Quebec, Canada H3A 2K6","Department of Chemistry, McGill University, 801 Sherbrooke St. W. Montreal, Quebec, Canada, H3A 2K6"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke St W, Montreal, Quebec, Canada H3A 2K6","institution_ids":["https://openalex.org/I5023651"]},{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke St. W. Montreal, Quebec, Canada, H3A 2K6","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035012955","display_name":"Nicolas Moitessier","orcid":"https://orcid.org/0000-0001-6933-2079"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Nicolas Moitessier","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke St W, Montreal, Quebec, Canada H3A 2K6","Department of Chemistry, McGill University, 801 Sherbrooke St. W. Montreal, Quebec, Canada, H3A 2K6"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke St W, Montreal, Quebec, Canada H3A 2K6","institution_ids":["https://openalex.org/I5023651"]},{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke St. W. Montreal, Quebec, Canada, H3A 2K6","institution_ids":["https://openalex.org/I5023651"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5005015476"],"corresponding_institution_ids":["https://openalex.org/I5023651"],"apc_list":null,"apc_paid":null,"fwci":15.0682,"has_fulltext":false,"cited_by_count":210,"citation_normalized_percentile":{"value":0.99396272,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"47","issue":"2","first_page":"435","last_page":"449"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T11440","display_name":"Click Chemistry and Applications","score":0.9911999702453613,"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"}},{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9850999712944031,"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/macromolecule","display_name":"Macromolecule","score":0.7988463640213013},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5731787085533142},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5470739603042603},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.33851778507232666},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1850769817829132},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.07713526487350464}],"concepts":[{"id":"https://openalex.org/C204389451","wikidata":"https://www.wikidata.org/wiki/Q178593","display_name":"Macromolecule","level":2,"score":0.7988463640213013},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5731787085533142},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5470739603042603},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33851778507232666},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1850769817829132},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.07713526487350464},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018583","descriptor_name":"Pliability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D018583","descriptor_name":"Pliability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D018583","descriptor_name":"Pliability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci6002637","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci6002637","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:17305329","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17305329","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":[{"score":0.8199999928474426,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320334506","display_name":"Canadian Institutes of Health Research","ror":"https://ror.org/01gavpb45"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W1540442759","https://openalex.org/W1971062326","https://openalex.org/W1974422922","https://openalex.org/W1975691556","https://openalex.org/W1985588649","https://openalex.org/W1997974358","https://openalex.org/W2004967944","https://openalex.org/W2008517160","https://openalex.org/W2012231377","https://openalex.org/W2040496005","https://openalex.org/W2053603003","https://openalex.org/W2057846043","https://openalex.org/W2059793240","https://openalex.org/W2063535987","https://openalex.org/W2068017935","https://openalex.org/W2095501702","https://openalex.org/W2105796999","https://openalex.org/W2107880466","https://openalex.org/W2114819818","https://openalex.org/W2130479394","https://openalex.org/W2151763847","https://openalex.org/W2151942123","https://openalex.org/W2155524113","https://openalex.org/W2158534713","https://openalex.org/W2167041509"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487","https://openalex.org/W1986764834","https://openalex.org/W657579294"],"abstract_inverted_index":{"We":[0],"report":[1],"the":[2,15,35,45,69,72,78,104,118,121,125,130,133,138,144],"development":[3],"and":[4,41,44,111,120,156],"validation":[5],"of":[6,10,17,37,47,71,80,92,129,132,140,146,148],"a":[7,63,89,93],"novel":[8,90],"suite":[9],"programs,":[11],"FITTED":[12,86,141],"1.0,":[13],"for":[14,68],"docking":[16,24,126,145],"flexible":[18,21],"ligands":[19,122],"into":[20],"proteins.":[22,161],"This":[23,59],"tool":[25],"is":[26],"unique":[27],"in":[28],"that":[29],"it":[30],"can":[31],"deal":[32],"with":[33],"both":[34],"flexibility":[36,70],"macromolecules":[38],"(side":[39],"chains":[40],"main":[42],"chains)":[43],"presence":[46],"bridging":[48,81],"water":[49,82,101],"molecules":[50,74,102],"while":[51],"treating":[52],"protein/ligand":[53],"complexes":[54],"as":[55,75,77],"realistically":[56],"dynamic":[57],"systems.":[58],"software":[60,134],"relies":[61],"on":[62],"genetic":[64],"algorithm":[65],"to":[66,96,115,124,143,158],"account":[67],"two":[73],"well":[76],"location":[79],"molecules.":[83],"In":[84],"addition,":[85],"1.0":[87,142],"features":[88],"application":[91,139],"switching":[94],"function":[95],"retain":[97],"or":[98],"displace":[99],"key":[100],"from":[103],"protein-ligand":[105],"complexes.":[106],"Two":[107],"independent":[108],"modules,":[109],"ProCESS":[110],"SMART,":[112],"were":[113],"developed":[114],"set":[116],"up":[117],"proteins":[119],"prior":[123],"stage.":[127],"Validation":[128],"accuracy":[131],"was":[135],"achieved":[136],"via":[137],"inhibitors":[147],"HIV-1":[149],"protease,":[150],"thymidine":[151],"kinase,":[152],"trypsin,":[153],"factor":[154],"Xa,":[155],"MMP":[157],"their":[159],"respective":[160]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":11},{"year":2022,"cited_by_count":10},{"year":2021,"cited_by_count":15},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":13},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":16},{"year":2014,"cited_by_count":8},{"year":2013,"cited_by_count":10},{"year":2012,"cited_by_count":16}],"updated_date":"2026-03-21T08:13:44.787528","created_date":"2025-10-10T00:00:00"}