{"id":"https://openalex.org/W2119960716","doi":"https://doi.org/10.1021/ci050383q","title":"A Computer-Aided Drug Discovery System for Chemistry Teaching","display_name":"A Computer-Aided Drug Discovery System for Chemistry Teaching","publication_year":2006,"publication_date":"2006-01-21","ids":{"openalex":"https://openalex.org/W2119960716","doi":"https://doi.org/10.1021/ci050383q","mag":"2119960716","pmid":"https://pubmed.ncbi.nlm.nih.gov/16711714"},"language":"en","primary_location":{"id":"doi:10.1021/ci050383q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050383q","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/A5032233094","display_name":"Robert Gledhill","orcid":null},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Robert Gledhill","raw_affiliation_strings":["School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom","institution_ids":["https://openalex.org/I43439940"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014391639","display_name":"Sarah Kent","orcid":null},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Sarah Kent","raw_affiliation_strings":["School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom","institution_ids":["https://openalex.org/I43439940"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064573477","display_name":"Brian D. Hudson","orcid":"https://orcid.org/0000-0001-7059-0091"},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Brian Hudson","raw_affiliation_strings":["School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom","institution_ids":["https://openalex.org/I43439940"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036450155","display_name":"William G. Richards","orcid":"https://orcid.org/0000-0003-0990-8317"},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"W. Graham Richards","raw_affiliation_strings":["School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom","institution_ids":["https://openalex.org/I43439940"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067820273","display_name":"Jonathan W. Essex","orcid":"https://orcid.org/0000-0003-2639-2746"},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan W. Essex","raw_affiliation_strings":["School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom","institution_ids":["https://openalex.org/I43439940"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025830443","display_name":"Jeremy G. Frey","orcid":"https://orcid.org/0000-0003-0842-4302"},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jeremy G. Frey","raw_affiliation_strings":["School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom, and Central Chemistry Laboratory, South Parks Road, Oxford OX1 3QH, United Kingdom","institution_ids":["https://openalex.org/I43439940"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.6866,"has_fulltext":false,"cited_by_count":23,"citation_normalized_percentile":{"value":0.84649026,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"46","issue":"3","first_page":"960","last_page":"970"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9807999730110168,"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":0.9807999730110168,"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":0.9772999882698059,"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/computer-science","display_name":"Computer science","score":0.6850295662879944},{"id":"https://openalex.org/keywords/interface","display_name":"Interface (matter)","score":0.5944652557373047},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.55661541223526},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.48012614250183105},{"id":"https://openalex.org/keywords/grid","display_name":"Grid","score":0.4282698333263397},{"id":"https://openalex.org/keywords/world-wide-web","display_name":"World Wide Web","score":0.3305330276489258},{"id":"https://openalex.org/keywords/engineering-management","display_name":"Engineering management","score":0.3299483060836792},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.16371607780456543},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.15866413712501526},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.15302735567092896},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.11443662643432617}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6850295662879944},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.5944652557373047},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.55661541223526},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.48012614250183105},{"id":"https://openalex.org/C187691185","wikidata":"https://www.wikidata.org/wiki/Q2020720","display_name":"Grid","level":2,"score":0.4282698333263397},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.3305330276489258},{"id":"https://openalex.org/C110354214","wikidata":"https://www.wikidata.org/wiki/Q6314146","display_name":"Engineering management","level":1,"score":0.3299483060836792},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.16371607780456543},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.15866413712501526},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.15302735567092896},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.11443662643432617},{"id":"https://openalex.org/C157915830","wikidata":"https://www.wikidata.org/wiki/Q2928001","display_name":"Bubble","level":2,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C129307140","wikidata":"https://www.wikidata.org/wiki/Q6795880","display_name":"Maximum bubble pressure method","level":3,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":"Q000193","qualifier_name":"education","is_major_topic":false},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":"Q000193","qualifier_name":"education","is_major_topic":false},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":"Q000193","qualifier_name":"education","is_major_topic":false},{"descriptor_ui":"D003194","descriptor_name":"Computer-Assisted Instruction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003194","descriptor_name":"Computer-Assisted Instruction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003194","descriptor_name":"Computer-Assisted Instruction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D005260","descriptor_name":"Female","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005260","descriptor_name":"Female","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005260","descriptor_name":"Female","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010934","descriptor_name":"Planning Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010934","descriptor_name":"Planning Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010934","descriptor_name":"Planning Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"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}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci050383q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050383q","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:16711714","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16711714","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:eprints.soton.ac.uk:41499","is_oa":false,"landing_page_url":"https://eprints.soton.ac.uk/41499/2/eMalaria_ACS_talk.ppt","pdf_url":null,"source":{"id":"https://openalex.org/S4306401019","display_name":"ePrints Soton (University of Southampton)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I43439940","host_organization_name":"University of Southampton","host_organization_lineage":["https://openalex.org/I43439940"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Conference or Workshop Item"},{"id":"pmh:oai:eprints.soton.ac.uk:44452","is_oa":false,"landing_page_url":"https://eprints.soton.ac.uk/44452/","pdf_url":null,"source":{"id":"https://openalex.org/S4306401019","display_name":"ePrints Soton (University of Southampton)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I43439940","host_organization_name":"University of Southampton","host_organization_lineage":["https://openalex.org/I43439940"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7799999713897705,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320311430","display_name":"London School of Hygiene and Tropical Medicine","ror":"https://ror.org/00a0jsq62"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":10,"referenced_works":["https://openalex.org/W1544445790","https://openalex.org/W2015789617","https://openalex.org/W2025439232","https://openalex.org/W2047600440","https://openalex.org/W2050456292","https://openalex.org/W2052030759","https://openalex.org/W2059401145","https://openalex.org/W2103363198","https://openalex.org/W2134097564","https://openalex.org/W2143614763"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2480711475","https://openalex.org/W4205762803","https://openalex.org/W2535856026","https://openalex.org/W2265065644","https://openalex.org/W2378005410","https://openalex.org/W2170435352","https://openalex.org/W2061997414","https://openalex.org/W2048876619","https://openalex.org/W2134699697"],"abstract_inverted_index":{"The":[0,20,42,79],"Schools":[1],"Malaria":[2],"Project":[3],"(http://emalaria.soton.ac.uk/)":[4],"brings":[5],"together":[6],"school":[7],"students":[8,26,64],"with":[9,72,75],"university":[10,77],"researchers":[11],"in":[12,59],"the":[13,54,57,76,121],"hunt":[14],"for":[15,67,128],"a":[16,30,47,93,102,113],"new":[17],"antimalaria":[18,40],"drug.":[19],"design":[21,38,123],"challenge":[22],"being":[23],"offered":[24],"to":[25,28,37,107,125],"is":[27,44],"use":[29],"distributed":[31,86],"drug":[32,122],"search":[33],"and":[34,69,74,111,117,131],"selection":[35],"system":[36,43],"potential":[39],"drugs.":[41],"accessed":[45],"via":[46],"Web":[48],"interface.":[49],"This":[50,104],"e-science":[51],"project":[52,80],"displays":[53],"results":[55],"of":[56,95,120],"trials":[58],"an":[60,65],"accessible":[61],"manner,":[62],"giving":[63],"opportunity":[66],"discussion":[68],"debate":[70],"both":[71],"peers":[73],"contacts.":[78],"has":[81],"been":[82],"implemented":[83],"by":[84],"using":[85],"computing":[87,109],"techniques,":[88],"spreading":[89],"computer":[90],"load":[91],"over":[92],"network":[94],"machines":[96],"that":[97],"cross":[98],"institutional":[99],"boundaries,":[100],"forming":[101],"grid.":[103],"provides":[105],"access":[106],"greater":[108],"power":[110],"allows":[112],"much":[114],"more":[115],"complex":[116],"detailed":[118],"formulation":[119],"problem":[124],"be":[126],"tackled":[127],"research,":[129],"teaching,":[130],"learning.":[132]},"counts_by_year":[{"year":2024,"cited_by_count":13},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":2}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
