{"id":"https://openalex.org/W2133263603","doi":"https://doi.org/10.1021/ci025501d","title":"Structure-Based Classification of Antibacterial Activity","display_name":"Structure-Based Classification of Antibacterial Activity","publication_year":2002,"publication_date":"2002-06-07","ids":{"openalex":"https://openalex.org/W2133263603","doi":"https://doi.org/10.1021/ci025501d","mag":"2133263603","pmid":"https://pubmed.ncbi.nlm.nih.gov/12132888"},"language":"en","primary_location":{"id":"doi:10.1021/ci025501d","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci025501d","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5054905346","display_name":"M Cronin","orcid":"https://orcid.org/0000-0002-6207-4158"},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":true,"raw_author_name":"Mark T. D. Cronin","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012966223","display_name":"Aynur O. Aptula","orcid":"https://orcid.org/0000-0001-5030-7666"},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Aynur O. Aptula","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022996768","display_name":"John C. Dearden","orcid":null},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"John C. Dearden","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108423116","display_name":"Judith Duffy","orcid":null},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Judith C. Duffy","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001717065","display_name":"Tatiana I. Netzeva","orcid":null},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Tatiana I. Netzeva","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012737278","display_name":"Hiren K. Patel","orcid":"https://orcid.org/0000-0003-0085-2695"},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Hiren Patel","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112795775","display_name":"Philip Rowe","orcid":null},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Philip H. Rowe","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109457709","display_name":"T.W. Schultz","orcid":"https://orcid.org/0000-0002-9788-1662"},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"T. Wayne Schultz","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056503862","display_name":"Andrew Worth","orcid":"https://orcid.org/0000-0002-5303-0452"},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Andrew P. Worth","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071340122","display_name":"Konstantinos Voutzoulidis","orcid":null},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Konstantinos Voutzoulidis","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046137201","display_name":"Gerrit Sch\u00fc\u00fcrmann","orcid":"https://orcid.org/0000-0002-3789-1703"},"institutions":[{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Gerrit Sch\u00fc\u00fcrmann","raw_affiliation_strings":["School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany, Department of Chemistry, Faculty of Pharmacy, MU\u2212Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, and ECVAM, Institute for Health &","institution_ids":["https://openalex.org/I75027704","https://openalex.org/I63098007"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5054905346"],"corresponding_institution_ids":["https://openalex.org/I63098007","https://openalex.org/I75027704"],"apc_list":null,"apc_paid":null,"fwci":6.9993,"has_fulltext":false,"cited_by_count":93,"citation_normalized_percentile":{"value":0.97791798,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"42","issue":"4","first_page":"869","last_page":"878"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9993000030517578,"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":0.9993000030517578,"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/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9954000115394592,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12526","display_name":"Antimicrobial agents and applications","score":0.995199978351593,"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/linear-discriminant-analysis","display_name":"Linear discriminant analysis","score":0.6922459602355957},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6663733720779419},{"id":"https://openalex.org/keywords/logistic-regression","display_name":"Logistic regression","score":0.5957573652267456},{"id":"https://openalex.org/keywords/antibacterial-activity","display_name":"Antibacterial activity","score":0.5592667460441589},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.45797914266586304},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.45303475856781006},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4524870216846466},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.43866097927093506},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.43658170104026794},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4241953492164612},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.37114664912223816},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.35825595259666443},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.354287326335907},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3373885750770569},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.2545761168003082},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.20886564254760742},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.07453328371047974}],"concepts":[{"id":"https://openalex.org/C69738355","wikidata":"https://www.wikidata.org/wiki/Q1228929","display_name":"Linear discriminant analysis","level":2,"score":0.6922459602355957},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6663733720779419},{"id":"https://openalex.org/C151956035","wikidata":"https://www.wikidata.org/wiki/Q1132755","display_name":"Logistic regression","level":2,"score":0.5957573652267456},{"id":"https://openalex.org/C2780104969","wikidata":"https://www.wikidata.org/wiki/Q4774530","display_name":"Antibacterial activity","level":3,"score":0.5592667460441589},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.45797914266586304},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.45303475856781006},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4524870216846466},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.43866097927093506},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.43658170104026794},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4241953492164612},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.37114664912223816},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.35825595259666443},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.354287326335907},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3373885750770569},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.2545761168003082},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.20886564254760742},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07453328371047974},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.0},{"id":"https://openalex.org/C523546767","wikidata":"https://www.wikidata.org/wiki/Q10876","display_name":"Bacteria","level":2,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016015","descriptor_name":"Logistic Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016015","descriptor_name":"Logistic Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016015","descriptor_name":"Logistic Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci025501d","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci025501d","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:12132888","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12132888","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/10","score":0.7300000190734863,"display_name":"Reduced inequalities"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1574994167","https://openalex.org/W1965787205","https://openalex.org/W1975147762","https://openalex.org/W1990650174","https://openalex.org/W1992215820","https://openalex.org/W1996929582","https://openalex.org/W2002503642","https://openalex.org/W2010595835","https://openalex.org/W2024634150","https://openalex.org/W2030954161","https://openalex.org/W2046564413","https://openalex.org/W2069277105","https://openalex.org/W2085645854","https://openalex.org/W2135465392","https://openalex.org/W2329014669","https://openalex.org/W2329686304","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2033669961","https://openalex.org/W1518515965","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W1978931025","https://openalex.org/W3149724803","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W3207991896"],"abstract_inverted_index":{"The":[0,123],"aim":[1],"of":[2,19,34,50,66,79,105,107,125,144],"this":[3,30],"study":[4],"was":[5,58,81,97,150],"to":[6,24,39,110,152],"develop":[7],"a":[8,32,48,112],"simple":[9],"quantitative":[10],"structure-activity":[11],"relationship":[12],"(QSAR)":[13],"for":[14,46,115,133],"the":[15,67,102,108,121,126,145,154],"classification":[16],"and":[17,45,53,74,83,90,99,135,137],"prediction":[18],"antibacterial":[20,43,76],"activity,":[21,44],"so":[22],"as":[23],"enable":[25],"in":[26],"silico":[27],"screening.":[28],"To":[29,60],"end":[31],"database":[33],"661":[35],"compounds,":[36],"classified":[37],"according":[38],"whether":[40],"they":[41],"had":[42],"which":[47,116],"total":[49],"167":[51],"physicochemical":[52],"structural":[54],"descriptors":[55,62],"were":[56,85,118],"calculated,":[57],"analyzed.":[59],"identify":[61],"that":[63,129],"allowed":[64],"separation":[65,143],"two":[68],"classes":[69],"(i.e.":[70],"those":[71],"compounds":[72,109],"with":[73],"without":[75],"activity),":[77],"analysis":[78,149],"variance":[80],"utilized":[82],"models":[84],"developed":[86],"using":[87],"linear":[88],"discriminant":[89,160],"binary":[91],"logistic":[92],"regression":[93,148],"analyses.":[94],"Model":[95],"predictivity":[96],"assessed":[98],"validated":[100],"by":[101],"random":[103],"removal":[104],"30%":[106],"form":[111],"test":[113],"set,":[114],"predictions":[117],"made":[119],"from":[120],"model.":[122],"results":[124],"analyses":[127],"indicated":[128],"six":[130],"descriptors,":[131],"accounting":[132],"hydrophobicity":[134],"inter-":[136],"intramolecular":[138],"hydrogen":[139],"bonding,":[140],"provided":[141],"excellent":[142],"data.":[146],"Logistic":[147],"shown":[151],"model":[153],"data":[155],"slightly":[156],"more":[157],"accurately":[158],"than":[159],"analysis.":[161]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":6}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}