{"id":"https://openalex.org/W2648627794","doi":"https://doi.org/10.1007/s10822-017-0036-3","title":"Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studies","display_name":"Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studies","publication_year":2017,"publication_date":"2017-06-23","ids":{"openalex":"https://openalex.org/W2648627794","doi":"https://doi.org/10.1007/s10822-017-0036-3","mag":"2648627794","pmid":"https://pubmed.ncbi.nlm.nih.gov/28646405"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-017-0036-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-017-0036-3","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5022954734","display_name":"Shibaji Ghosh","orcid":"https://orcid.org/0000-0003-0024-7313"},"institutions":[{"id":"https://openalex.org/I128420443","display_name":"Central Salt and Marine Chemicals Research Institute","ror":"https://ror.org/05esh5w42","country_code":"IN","type":"facility","lineage":["https://openalex.org/I128420443","https://openalex.org/I2799351866","https://openalex.org/I4210134808","https://openalex.org/I66760702"]},{"id":"https://openalex.org/I99364266","display_name":"Academy of Scientific and Innovative Research","ror":"https://ror.org/053rcsq61","country_code":"IN","type":"education","lineage":["https://openalex.org/I99364266"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Shibaji Ghosh","raw_affiliation_strings":["Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, 364 002, India","Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, 364 002, India","institution_ids":["https://openalex.org/I99364266","https://openalex.org/I128420443"]},{"raw_affiliation_string":"Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India","institution_ids":["https://openalex.org/I128420443"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070801125","display_name":"Nellore Bhanu Chandar","orcid":null},"institutions":[{"id":"https://openalex.org/I128420443","display_name":"Central Salt and Marine Chemicals Research Institute","ror":"https://ror.org/05esh5w42","country_code":"IN","type":"facility","lineage":["https://openalex.org/I128420443","https://openalex.org/I2799351866","https://openalex.org/I4210134808","https://openalex.org/I66760702"]},{"id":"https://openalex.org/I99364266","display_name":"Academy of Scientific and Innovative Research","ror":"https://ror.org/053rcsq61","country_code":"IN","type":"education","lineage":["https://openalex.org/I99364266"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Nellore Bhanu Chandar","raw_affiliation_strings":["Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, 364 002, India","Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, 364 002, India","institution_ids":["https://openalex.org/I99364266","https://openalex.org/I128420443"]},{"raw_affiliation_string":"Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India","institution_ids":["https://openalex.org/I128420443"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071812565","display_name":"Kalyanashis Jana","orcid":"https://orcid.org/0000-0001-9792-8195"},"institutions":[{"id":"https://openalex.org/I128420443","display_name":"Central Salt and Marine Chemicals Research Institute","ror":"https://ror.org/05esh5w42","country_code":"IN","type":"facility","lineage":["https://openalex.org/I128420443","https://openalex.org/I2799351866","https://openalex.org/I4210134808","https://openalex.org/I66760702"]},{"id":"https://openalex.org/I99364266","display_name":"Academy of Scientific and Innovative Research","ror":"https://ror.org/053rcsq61","country_code":"IN","type":"education","lineage":["https://openalex.org/I99364266"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Kalyanashis Jana","raw_affiliation_strings":["Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, 364 002, India","Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, 364 002, India","institution_ids":["https://openalex.org/I99364266","https://openalex.org/I128420443"]},{"raw_affiliation_string":"Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India","institution_ids":["https://openalex.org/I128420443"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018868874","display_name":"Bishwajit Ganguly","orcid":"https://orcid.org/0000-0002-9858-3165"},"institutions":[{"id":"https://openalex.org/I128420443","display_name":"Central Salt and Marine Chemicals Research Institute","ror":"https://ror.org/05esh5w42","country_code":"IN","type":"facility","lineage":["https://openalex.org/I128420443","https://openalex.org/I2799351866","https://openalex.org/I4210134808","https://openalex.org/I66760702"]},{"id":"https://openalex.org/I99364266","display_name":"Academy of Scientific and Innovative Research","ror":"https://ror.org/053rcsq61","country_code":"IN","type":"education","lineage":["https://openalex.org/I99364266"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Bishwajit Ganguly","raw_affiliation_strings":["Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, 364 002, India. ganguly@csmcri.res.in","Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India. ganguly@csmcri.res.in","Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India"],"raw_orcid":"https://orcid.org/0000-0002-9858-3165","affiliations":[{"raw_affiliation_string":"Academy of Scientific and Innovative Research, CSIR-CSMCRI, Bhavnagar, Gujarat, 364 002, India. ganguly@csmcri.res.in","institution_ids":["https://openalex.org/I99364266"]},{"raw_affiliation_string":"Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India. ganguly@csmcri.res.in","institution_ids":["https://openalex.org/I128420443"]},{"raw_affiliation_string":"Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, Gujarat, 364 002, India","institution_ids":["https://openalex.org/I128420443"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5018868874"],"corresponding_institution_ids":["https://openalex.org/I128420443","https://openalex.org/I99364266"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":3.039,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.91740047,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"31","issue":"8","first_page":"729","last_page":"742"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10875","display_name":"Pesticide Exposure and Toxicity","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1110","display_name":"Plant Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10875","display_name":"Pesticide Exposure and Toxicity","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1110","display_name":"Plant Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9991999864578247,"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"}},{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.9941999912261963,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.8812160491943359},{"id":"https://openalex.org/keywords/oxime","display_name":"Oxime","score":0.8036192059516907},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5668272376060486},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.5144457817077637},{"id":"https://openalex.org/keywords/linker","display_name":"Linker","score":0.4968121349811554},{"id":"https://openalex.org/keywords/acetylcholinesterase","display_name":"Acetylcholinesterase","score":0.4821200370788574},{"id":"https://openalex.org/keywords/pyridinium","display_name":"Pyridinium","score":0.44911184906959534},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.42482975125312805},{"id":"https://openalex.org/keywords/tabun","display_name":"Tabun","score":0.4214388132095337},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.34645774960517883},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3365916609764099},{"id":"https://openalex.org/keywords/medicinal-chemistry","display_name":"Medicinal chemistry","score":0.2798886299133301},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.148301899433136},{"id":"https://openalex.org/keywords/nerve-agent","display_name":"Nerve agent","score":0.10510721802711487},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.06836211681365967}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8812160491943359},{"id":"https://openalex.org/C2779648554","wikidata":"https://www.wikidata.org/wiki/Q182738","display_name":"Oxime","level":2,"score":0.8036192059516907},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5668272376060486},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.5144457817077637},{"id":"https://openalex.org/C2780557392","wikidata":"https://www.wikidata.org/wiki/Q523796","display_name":"Linker","level":2,"score":0.4968121349811554},{"id":"https://openalex.org/C2778816929","wikidata":"https://www.wikidata.org/wiki/Q22676679","display_name":"Acetylcholinesterase","level":3,"score":0.4821200370788574},{"id":"https://openalex.org/C2777221202","wikidata":"https://www.wikidata.org/wiki/Q2518436","display_name":"Pyridinium","level":2,"score":0.44911184906959534},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.42482975125312805},{"id":"https://openalex.org/C2776130705","wikidata":"https://www.wikidata.org/wiki/Q143289","display_name":"Tabun","level":5,"score":0.4214388132095337},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.34645774960517883},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3365916609764099},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.2798886299133301},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.148301899433136},{"id":"https://openalex.org/C2778706303","wikidata":"https://www.wikidata.org/wiki/Q2612896","display_name":"Nerve agent","level":4,"score":0.10510721802711487},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.06836211681365967},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"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":"D002801","descriptor_name":"Cholinesterase Reactivators","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002801","descriptor_name":"Cholinesterase Reactivators","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002801","descriptor_name":"Cholinesterase Reactivators","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":"D010091","descriptor_name":"Oximes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010091","descriptor_name":"Oximes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010091","descriptor_name":"Oximes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010755","descriptor_name":"Organophosphates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010755","descriptor_name":"Organophosphates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010755","descriptor_name":"Organophosphates","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics 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},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-017-0036-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-017-0036-3","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:28646405","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28646405","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":80,"referenced_works":["https://openalex.org/W999058578","https://openalex.org/W1196763224","https://openalex.org/W1491824558","https://openalex.org/W1568522292","https://openalex.org/W1572609533","https://openalex.org/W1594749104","https://openalex.org/W1766611571","https://openalex.org/W1853360239","https://openalex.org/W1975093268","https://openalex.org/W1975721091","https://openalex.org/W1980037657","https://openalex.org/W1985879043","https://openalex.org/W1986240377","https://openalex.org/W1988977066","https://openalex.org/W2003716317","https://openalex.org/W2010492745","https://openalex.org/W2013132270","https://openalex.org/W2014109976","https://openalex.org/W2025370358","https://openalex.org/W2028390749","https://openalex.org/W2028413732","https://openalex.org/W2031151598","https://openalex.org/W2044172327","https://openalex.org/W2044239373","https://openalex.org/W2044472781","https://openalex.org/W2045369042","https://openalex.org/W2046294255","https://openalex.org/W2048189832","https://openalex.org/W2049291752","https://openalex.org/W2052091987","https://openalex.org/W2054256030","https://openalex.org/W2056213941","https://openalex.org/W2057991237","https://openalex.org/W2063385685","https://openalex.org/W2063533329","https://openalex.org/W2066546059","https://openalex.org/W2066590893","https://openalex.org/W2067174909","https://openalex.org/W2075935487","https://openalex.org/W2077619183","https://openalex.org/W2081912151","https://openalex.org/W2083881141","https://openalex.org/W2085958374","https://openalex.org/W2087974598","https://openalex.org/W2088846561","https://openalex.org/W2089569398","https://openalex.org/W2095525285","https://openalex.org/W2099598754","https://openalex.org/W2109385147","https://openalex.org/W2114102865","https://openalex.org/W2131124255","https://openalex.org/W2138168028","https://openalex.org/W2138702835","https://openalex.org/W2138957010","https://openalex.org/W2151313727","https://openalex.org/W2152455105","https://openalex.org/W2152904126","https://openalex.org/W2168009937","https://openalex.org/W2213528244","https://openalex.org/W2261664281","https://openalex.org/W2283876186","https://openalex.org/W2285242456","https://openalex.org/W2330369375","https://openalex.org/W2336040088","https://openalex.org/W2337479285","https://openalex.org/W2369136045","https://openalex.org/W2397465724","https://openalex.org/W2412902825","https://openalex.org/W2419425693","https://openalex.org/W2496753375","https://openalex.org/W2503298866","https://openalex.org/W2507726162","https://openalex.org/W2508502932","https://openalex.org/W2530182423","https://openalex.org/W2531327295","https://openalex.org/W2597434912","https://openalex.org/W2951432800","https://openalex.org/W2985956097","https://openalex.org/W4211173363","https://openalex.org/W4246938669"],"related_works":["https://openalex.org/W2139579170","https://openalex.org/W1839742838","https://openalex.org/W2082354168","https://openalex.org/W2734411388","https://openalex.org/W2110551149","https://openalex.org/W1610944780","https://openalex.org/W2022357161","https://openalex.org/W2887892969","https://openalex.org/W2147280061","https://openalex.org/W2095525285"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1}],"updated_date":"2026-06-25T08:15:23.626066","created_date":"2025-10-10T00:00:00"}