{"id":"https://openalex.org/W2006202301","doi":"https://doi.org/10.1021/ci300545a","title":"Automated Docking with Protein Flexibility in the Design of Femtomolar \u201cClick Chemistry\u201d Inhibitors of Acetylcholinesterase","display_name":"Automated Docking with Protein Flexibility in the Design of Femtomolar \u201cClick Chemistry\u201d Inhibitors of Acetylcholinesterase","publication_year":2013,"publication_date":"2013-03-01","ids":{"openalex":"https://openalex.org/W2006202301","doi":"https://doi.org/10.1021/ci300545a","mag":"2006202301","pmid":"https://pubmed.ncbi.nlm.nih.gov/23451944"},"language":"en","primary_location":{"id":"doi:10.1021/ci300545a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300545a","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":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3698963","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5011245839","display_name":"Garrett M. Morris","orcid":"https://orcid.org/0000-0003-1731-8405"},"institutions":[{"id":"https://openalex.org/I4210142764","display_name":"Healing Foundation","ror":"https://ror.org/041kwj007","country_code":"AU","type":"other","lineage":["https://openalex.org/I4210142764"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Garrett M. Morris","raw_affiliation_strings":["Crysalin, Ltd., Cherwell Innovation Center,\r77 Heyford Park, Upper Heyford, Oxfordshire,\rOX25 5HD, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Crysalin, Ltd., Cherwell Innovation Center,\r77 Heyford Park, Upper Heyford, Oxfordshire,\rOX25 5HD, U.K","institution_ids":["https://openalex.org/I4210142764"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003252229","display_name":"Luke G. Green","orcid":null},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Luke G. Green","raw_affiliation_strings":["Department\rof Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037-1000,\rUnited States","Department#R#of Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037-1000,#R#United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037-1000,\rUnited States","institution_ids":["https://openalex.org/I123431417"]},{"raw_affiliation_string":"Department#R#of Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037-1000,#R#United States","institution_ids":["https://openalex.org/I123431417"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054200641","display_name":"Zoran Radi\u0107","orcid":"https://orcid.org/0000-0003-0806-3869"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zoran Radi\u0107","raw_affiliation_strings":["Department\rof Pharmacology, Skaggs School of Pharmacy and Pharmaceutical\rSciences, University of California at San Diego, La Jolla, California 92093-0657, United States","Department#R#of Pharmacology, Skaggs School of Pharmacy and Pharmaceutical#R#Sciences, University of California at San Diego, La Jolla, California 92093-0657, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Pharmacology, Skaggs School of Pharmacy and Pharmaceutical\rSciences, University of California at San Diego, La Jolla, California 92093-0657, United States","institution_ids":["https://openalex.org/I6750721"]},{"raw_affiliation_string":"Department#R#of Pharmacology, Skaggs School of Pharmacy and Pharmaceutical#R#Sciences, University of California at San Diego, La Jolla, California 92093-0657, United States","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004460355","display_name":"Palmer Taylor","orcid":"https://orcid.org/0000-0002-3081-131X"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Palmer Taylor","raw_affiliation_strings":["Department\rof Pharmacology, Skaggs School of Pharmacy and Pharmaceutical\rSciences, University of California at San Diego, La Jolla, California 92093-0657, United States","Department#R#of Pharmacology, Skaggs School of Pharmacy and Pharmaceutical#R#Sciences, University of California at San Diego, La Jolla, California 92093-0657, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Pharmacology, Skaggs School of Pharmacy and Pharmaceutical\rSciences, University of California at San Diego, La Jolla, California 92093-0657, United States","institution_ids":["https://openalex.org/I6750721"]},{"raw_affiliation_string":"Department#R#of Pharmacology, Skaggs School of Pharmacy and Pharmaceutical#R#Sciences, University of California at San Diego, La Jolla, California 92093-0657, United States","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077401880","display_name":"K. Barry Sharpless","orcid":"https://orcid.org/0000-0001-6051-1599"},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"K. Barry Sharpless","raw_affiliation_strings":["Department\rof Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037-1000,\rUnited States","Department#R#of Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037-1000,#R#United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037-1000,\rUnited States","institution_ids":["https://openalex.org/I123431417"]},{"raw_affiliation_string":"Department#R#of Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037-1000,#R#United States","institution_ids":["https://openalex.org/I123431417"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058956938","display_name":"Arthur J. Olson","orcid":"https://orcid.org/0000-0003-0558-4618"},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Arthur J. Olson","raw_affiliation_strings":["Department\rof Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla,\rCalifornia 92037-1000, United States","Department#R#of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla,#R#California 92037-1000, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla,\rCalifornia 92037-1000, United States","institution_ids":["https://openalex.org/I123431417"]},{"raw_affiliation_string":"Department#R#of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla,#R#California 92037-1000, United States","institution_ids":["https://openalex.org/I123431417"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022559331","display_name":"Flavio Grynszpan","orcid":"https://orcid.org/0000-0003-2445-5416"},"institutions":[{"id":"https://openalex.org/I52170813","display_name":"Ariel University","ror":"https://ror.org/03nz8qe97","country_code":"IL","type":"education","lineage":["https://openalex.org/I52170813"]}],"countries":["IL"],"is_corresponding":true,"raw_author_name":"Flavio Grynszpan","raw_affiliation_strings":["Department\rof Biological Chemistry, Ariel University, Ariel 40700, Israel","Department#R#of Biological Chemistry, Ariel University, Ariel 40700, Israel"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Biological Chemistry, Ariel University, Ariel 40700, Israel","institution_ids":["https://openalex.org/I52170813"]},{"raw_affiliation_string":"Department#R#of Biological Chemistry, Ariel University, Ariel 40700, Israel","institution_ids":["https://openalex.org/I52170813"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5022559331"],"corresponding_institution_ids":["https://openalex.org/I52170813"],"apc_list":null,"apc_paid":null,"fwci":5.2143,"has_fulltext":false,"cited_by_count":47,"citation_normalized_percentile":{"value":0.95620091,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"53","issue":"4","first_page":"898","last_page":"906"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9988999962806702,"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9968000054359436,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.9018977880477905},{"id":"https://openalex.org/keywords/click-chemistry","display_name":"Click chemistry","score":0.7913331985473633},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.745339572429657},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6388174295425415},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.5100248456001282},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.46682992577552795},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4390217065811157},{"id":"https://openalex.org/keywords/acetylcholinesterase","display_name":"Acetylcholinesterase","score":0.42965254187583923},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.41860106587409973},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.35715052485466003},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3477070927619934},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.33896148204803467},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10144361853599548},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.07684904336929321},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.07547622919082642}],"concepts":[{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.9018977880477905},{"id":"https://openalex.org/C69610077","wikidata":"https://www.wikidata.org/wiki/Q912270","display_name":"Click chemistry","level":2,"score":0.7913331985473633},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.745339572429657},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6388174295425415},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.5100248456001282},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.46682992577552795},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4390217065811157},{"id":"https://openalex.org/C2778816929","wikidata":"https://www.wikidata.org/wiki/Q22676679","display_name":"Acetylcholinesterase","level":3,"score":0.42965254187583923},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41860106587409973},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.35715052485466003},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3477070927619934},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.33896148204803467},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10144361853599548},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.07684904336929321},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.07547622919082642},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D006801","descriptor_name":"Humans","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":"D008024","descriptor_name":"Ligands","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":"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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054730","descriptor_name":"Protein Interaction Domains and Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054730","descriptor_name":"Protein Interaction Domains and Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054730","descriptor_name":"Protein Interaction Domains and Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057930","descriptor_name":"Click Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057930","descriptor_name":"Click Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057930","descriptor_name":"Click Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci300545a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300545a","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:23451944","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23451944","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:europepmc.org:2970356","is_oa":false,"landing_page_url":"http://europepmc.org/articles/PMC3698963","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:3698963","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3698963","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:3698963","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3698963","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1022309144","https://openalex.org/W1495506271","https://openalex.org/W1536459857","https://openalex.org/W1587234113","https://openalex.org/W1968347308","https://openalex.org/W1971170829","https://openalex.org/W1972719099","https://openalex.org/W1988494429","https://openalex.org/W1993187658","https://openalex.org/W1995089537","https://openalex.org/W1996525310","https://openalex.org/W2005124056","https://openalex.org/W2007272508","https://openalex.org/W2012546118","https://openalex.org/W2012691421","https://openalex.org/W2031796329","https://openalex.org/W2035043090","https://openalex.org/W2049354154","https://openalex.org/W2062326634","https://openalex.org/W2063039237","https://openalex.org/W2064340111","https://openalex.org/W2065159016","https://openalex.org/W2080508606","https://openalex.org/W2082181763","https://openalex.org/W2083541735","https://openalex.org/W2085958374","https://openalex.org/W2086758152","https://openalex.org/W2087244599","https://openalex.org/W2096387523","https://openalex.org/W2101239159","https://openalex.org/W2101257231","https://openalex.org/W2126818937","https://openalex.org/W2136220160","https://openalex.org/W2141003330","https://openalex.org/W2143684938","https://openalex.org/W2146910635","https://openalex.org/W2152147380","https://openalex.org/W2158534713","https://openalex.org/W4231014422","https://openalex.org/W4246269745"],"related_works":["https://openalex.org/W2058674645","https://openalex.org/W2766845742","https://openalex.org/W1594539819","https://openalex.org/W2007257620","https://openalex.org/W2130867670","https://openalex.org/W4213038553","https://openalex.org/W1984029386","https://openalex.org/W4312202637","https://openalex.org/W2136513242","https://openalex.org/W2336040088"],"abstract_inverted_index":{"The":[0],"use":[1],"of":[2,21,29,36,49,55,81,90,103],"computer-aided":[3],"structure-based":[4],"drug":[5],"design":[6,35],"prior":[7],"to":[8,12,33,77],"synthesis":[9],"has":[10,70],"proven":[11],"be":[13],"generally":[14],"valuable":[15],"in":[16,43,97],"suggesting":[17],"improved":[18],"binding":[19],"analogues":[20],"existing":[22],"ligands.":[23,83],"Here":[24],"we":[25,85],"describe":[26],"the":[27,30,34,44,50,56,104],"application":[28],"program":[31],"AutoDock":[32,67,91],"a":[37,88],"focused":[38],"library":[39],"that":[40],"was":[41],"used":[42,76,87],"\"click":[45],"chemistry":[46],"in-situ\"":[47],"generation":[48],"most":[51],"potent":[52],"noncovalent":[53],"inhibitor":[54],"native":[57],"enzyme":[58],"acetylcholinesterase":[59],"(AChE)":[60],"yet":[61],"developed":[62],"(K(d)":[63],"=":[64],"~100":[65],"fM).":[66],"version":[68,89],"3.0.5":[69],"been":[71],"widely":[72],"distributed":[73],"and":[74],"successfully":[75],"predict":[78],"bound":[79],"conformations":[80],"flexible":[82],"Here,":[84],"also":[86],"which":[92],"permits":[93],"additional":[94],"conformational":[95],"flexibility":[96],"selected":[98],"amino":[99],"acid":[100],"side":[101],"chains":[102],"target":[105],"protein.":[106]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
