{"id":"https://openalex.org/W1512563349","doi":"https://doi.org/10.1023/a:1007913622673","title":"MTD-ADJ: A multiconformational minimal topologic difference for determining bioactive conformers using adjusted biological activities","display_name":"MTD-ADJ: A multiconformational minimal topologic difference for determining bioactive conformers using adjusted biological activities","publication_year":1998,"publication_date":"1998-03-01","ids":{"openalex":"https://openalex.org/W1512563349","doi":"https://doi.org/10.1023/a:1007913622673","mag":"1512563349","pmid":"https://pubmed.ncbi.nlm.nih.gov/9690173"},"language":"en","primary_location":{"id":"doi:10.1023/a:1007913622673","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1007913622673","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/A5019972390","display_name":"Traian Sulea","orcid":"https://orcid.org/0000-0001-5301-8261"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Traian Sulea","raw_affiliation_strings":["FORSLYS (The Group for the Formal Study of Living Systems), Timisoara, Rom\u00e2nia"],"affiliations":[{"raw_affiliation_string":"FORSLYS (The Group for the Formal Study of Living Systems), Timisoara, Rom\u00e2nia","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022783823","display_name":"Ludovic Kurunczi","orcid":"https://orcid.org/0000-0002-9198-6463"},"institutions":[{"id":"https://openalex.org/I4210088791","display_name":"Victor Babe\u0219 University of Medicine and Pharmacy Timi\u0219oara","ror":"https://ror.org/00afdp487","country_code":"RO","type":"education","lineage":["https://openalex.org/I4210088791"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Ludovic Kurunczi","raw_affiliation_strings":["Department of Physical Chemistry, Faculty of Pharmacy, Faculty of Medicine, University of Medicine and Pharmacy, P-ta E. Murgu 2, RO-1900, Timisoara, Rom\u00e2nia","Department of Physical Chemistry, Faculty of Pharmacy, Faculty of Medicine, University of Medicine and Pharmacy, Timisoara, Rom\u00e2nia"],"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, Faculty of Pharmacy, Faculty of Medicine, University of Medicine and Pharmacy, P-ta E. Murgu 2, RO-1900, Timisoara, Rom\u00e2nia","institution_ids":["https://openalex.org/I4210088791"]},{"raw_affiliation_string":"Department of Physical Chemistry, Faculty of Pharmacy, Faculty of Medicine, University of Medicine and Pharmacy, Timisoara, Rom\u00e2nia","institution_ids":["https://openalex.org/I4210088791"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061685157","display_name":"Tudor I. Oprea","orcid":"https://orcid.org/0000-0002-6195-6976"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tudor I. Oprea","raw_affiliation_strings":["Theoretical Biology and Biophysics Group (T-10), Los Alamos National Laboratory, Mail Stop K710, Los Alamos, NM 87505, U.S.A","Theoretical Biology and Biophysics Group (T-10), Los Alamos National Laboratory, Los Alamos, U.S.A"],"affiliations":[{"raw_affiliation_string":"Theoretical Biology and Biophysics Group (T-10), Los Alamos National Laboratory, Mail Stop K710, Los Alamos, NM 87505, U.S.A","institution_ids":["https://openalex.org/I1343871089"]},{"raw_affiliation_string":"Theoretical Biology and Biophysics Group (T-10), Los Alamos National Laboratory, Los Alamos, U.S.A","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003136088","display_name":"Zeno Simon","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zeno Simon","raw_affiliation_strings":["Department of Biophysics, Faculty of Medicine, University of Medicine and Pharmacy, P-ta E. Murgu 2, RO-1900, Timisoara, Rom\u00e2nia","Department of Biophysics, Faculty of Medicine, University of Medicine and Pharmacy, Timisoara, Rom\u00e2nia"],"affiliations":[{"raw_affiliation_string":"Department of Biophysics, Faculty of Medicine, University of Medicine and Pharmacy, P-ta E. Murgu 2, RO-1900, Timisoara, Rom\u00e2nia","institution_ids":[]},{"raw_affiliation_string":"Department of Biophysics, Faculty of Medicine, University of Medicine and Pharmacy, Timisoara, Rom\u00e2nia","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5019972390"],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.0202,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.7311686,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"12","issue":"2","first_page":"133","last_page":"146"},"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9998000264167786,"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/T10274","display_name":"Synthesis and biological activity","score":0.984499990940094,"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/conformational-isomerism","display_name":"Conformational isomerism","score":0.8663311004638672},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8547828197479248},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7515332698822021},{"id":"https://openalex.org/keywords/steric-effects","display_name":"Steric effects","score":0.7294610738754272},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5765894651412964},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5384308099746704},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.38590338826179504},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.19751611351966858},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.1675049364566803},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09532195329666138},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.0594029426574707}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.8663311004638672},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8547828197479248},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7515332698822021},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.7294610738754272},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5765894651412964},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5384308099746704},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38590338826179504},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.19751611351966858},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1675049364566803},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09532195329666138},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0594029426574707}],"mesh":[{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008432","descriptor_name":"Mathematical Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008432","descriptor_name":"Mathematical Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008432","descriptor_name":"Mathematical Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"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}],"locations_count":2,"locations":[{"id":"doi:10.1023/a:1007913622673","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1007913622673","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:9690173","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/9690173","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":[{"score":0.6499999761581421,"display_name":"Life below water","id":"https://metadata.un.org/sdg/14"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":20,"referenced_works":["https://openalex.org/W630490022","https://openalex.org/W1574320475","https://openalex.org/W1931131935","https://openalex.org/W1965854485","https://openalex.org/W1976406451","https://openalex.org/W1984518115","https://openalex.org/W1992961585","https://openalex.org/W1998194343","https://openalex.org/W2002869446","https://openalex.org/W2002891001","https://openalex.org/W2011805684","https://openalex.org/W2013132270","https://openalex.org/W2015034726","https://openalex.org/W2019482765","https://openalex.org/W2071841205","https://openalex.org/W2074631079","https://openalex.org/W2085958374","https://openalex.org/W2089015588","https://openalex.org/W2163637040","https://openalex.org/W2475718315"],"related_works":["https://openalex.org/W2071833922","https://openalex.org/W4241837347","https://openalex.org/W2004732798","https://openalex.org/W2915423581","https://openalex.org/W4321786431","https://openalex.org/W2086449914","https://openalex.org/W3098798239","https://openalex.org/W2070417231","https://openalex.org/W4238824208","https://openalex.org/W2088909273"],"abstract_inverted_index":null,"counts_by_year":[{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}