{"id":"https://openalex.org/W2018176004","doi":"https://doi.org/10.1007/s10822-007-9121-3","title":"Exploring fragment spaces under multiple physicochemical constraints","display_name":"Exploring fragment spaces under multiple physicochemical constraints","publication_year":2007,"publication_date":"2007-06-01","ids":{"openalex":"https://openalex.org/W2018176004","doi":"https://doi.org/10.1007/s10822-007-9121-3","mag":"2018176004","pmid":"https://pubmed.ncbi.nlm.nih.gov/17598075"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-007-9121-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-007-9121-3","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/A5040786989","display_name":"Juri P\u00e4rn","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Juri P\u00e4rn","raw_affiliation_strings":["Center for Bioinformatics, Hamburg, Germany. rarey@zbh.uni-hamburg.de","Center for Bioinformatics, Hamburg, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics, Hamburg, Germany. rarey@zbh.uni-hamburg.de","institution_ids":[]},{"raw_affiliation_string":"Center for Bioinformatics, Hamburg, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009987237","display_name":"J\u00f6rg Degen","orcid":null},"institutions":[{"id":"https://openalex.org/I4210109719","display_name":"Bundeswehrkrankenhaus","ror":"https://ror.org/01wept116","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I4210109719","https://openalex.org/I4387152969"]},{"id":"https://openalex.org/I4210148697","display_name":"Institute of Bioinformatics","ror":"https://ror.org/04hqfvm50","country_code":"IN","type":"nonprofit","lineage":["https://openalex.org/I4210148697"]}],"countries":["DE","IN"],"is_corresponding":false,"raw_author_name":"J\u00f6rg Degen","raw_affiliation_strings":["Center for Bioinformatics, Bundesstrasse 43, 20146, Hamburg, Germany","Center for Bioinformatics"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics, Bundesstrasse 43, 20146, Hamburg, Germany","institution_ids":["https://openalex.org/I4210109719"]},{"raw_affiliation_string":"Center for Bioinformatics","institution_ids":["https://openalex.org/I4210148697"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083205378","display_name":"Matthias Rarey","orcid":"https://orcid.org/0000-0002-9553-6531"},"institutions":[{"id":"https://openalex.org/I4210109719","display_name":"Bundeswehrkrankenhaus","ror":"https://ror.org/01wept116","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I4210109719","https://openalex.org/I4387152969"]},{"id":"https://openalex.org/I4210148697","display_name":"Institute of Bioinformatics","ror":"https://ror.org/04hqfvm50","country_code":"IN","type":"nonprofit","lineage":["https://openalex.org/I4210148697"]}],"countries":["DE","IN"],"is_corresponding":true,"raw_author_name":"Matthias Rarey","raw_affiliation_strings":["Center for Bioinformatics, Bundesstrasse 43, 20146, Hamburg, Germany","Center for Bioinformatics"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics, Bundesstrasse 43, 20146, Hamburg, Germany","institution_ids":["https://openalex.org/I4210109719"]},{"raw_affiliation_string":"Center for Bioinformatics","institution_ids":["https://openalex.org/I4210148697"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5083205378"],"corresponding_institution_ids":["https://openalex.org/I4210109719","https://openalex.org/I4210148697"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.2572,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.87380334,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"21","issue":"6","first_page":"327","last_page":"340"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9660000205039978,"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/fragment","display_name":"Fragment (logic)","score":0.9641449451446533},{"id":"https://openalex.org/keywords/linear-subspace","display_name":"Linear subspace","score":0.662753164768219},{"id":"https://openalex.org/keywords/enumeration","display_name":"Enumeration","score":0.609834611415863},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5837269425392151},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4829915761947632},{"id":"https://openalex.org/keywords/cover","display_name":"Cover (algebra)","score":0.47208520770072937},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.4638516902923584},{"id":"https://openalex.org/keywords/filter","display_name":"Filter (signal processing)","score":0.43292897939682007},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.40038001537323},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.36735230684280396},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.3214460611343384},{"id":"https://openalex.org/keywords/pure-mathematics","display_name":"Pure mathematics","score":0.1908063292503357},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.0582042932510376}],"concepts":[{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.9641449451446533},{"id":"https://openalex.org/C12362212","wikidata":"https://www.wikidata.org/wiki/Q728435","display_name":"Linear subspace","level":2,"score":0.662753164768219},{"id":"https://openalex.org/C156340839","wikidata":"https://www.wikidata.org/wiki/Q2704791","display_name":"Enumeration","level":2,"score":0.609834611415863},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5837269425392151},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4829915761947632},{"id":"https://openalex.org/C2780428219","wikidata":"https://www.wikidata.org/wiki/Q16952335","display_name":"Cover (algebra)","level":2,"score":0.47208520770072937},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.4638516902923584},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.43292897939682007},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.40038001537323},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.36735230684280396},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.3214460611343384},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.1908063292503357},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0582042932510376},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-007-9121-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-007-9121-3","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:17598075","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17598075","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":[{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1500385977","https://openalex.org/W1557981632","https://openalex.org/W1578639442","https://openalex.org/W1592238003","https://openalex.org/W1595350250","https://openalex.org/W1991286793","https://openalex.org/W1993449345","https://openalex.org/W2014123957","https://openalex.org/W2019504379","https://openalex.org/W2025948031","https://openalex.org/W2035292911","https://openalex.org/W2035753075","https://openalex.org/W2038702914","https://openalex.org/W2041686943","https://openalex.org/W2061843861","https://openalex.org/W2066273100","https://openalex.org/W2114779636","https://openalex.org/W2127760066","https://openalex.org/W2130216967","https://openalex.org/W2135732933","https://openalex.org/W2165558283","https://openalex.org/W2218526232","https://openalex.org/W4231364444","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W108845024","https://openalex.org/W4300125793","https://openalex.org/W2578985712","https://openalex.org/W2406961474","https://openalex.org/W2143566611","https://openalex.org/W2013740965","https://openalex.org/W588267724","https://openalex.org/W4297743441","https://openalex.org/W2952598754","https://openalex.org/W2026779193"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-01-15T23:16:33.117629","created_date":"2025-10-10T00:00:00"}
