{"id":"https://openalex.org/W2077207172","doi":"https://doi.org/10.1007/bf00123996","title":"PRO_LIGAND: An approach to de novo molecular design. 6. Flexible fitting in the design of peptides","display_name":"PRO_LIGAND: An approach to de novo molecular design. 6. Flexible fitting in the design of peptides","publication_year":1995,"publication_date":"1995-10-01","ids":{"openalex":"https://openalex.org/W2077207172","doi":"https://doi.org/10.1007/bf00123996","mag":"2077207172","pmid":"https://pubmed.ncbi.nlm.nih.gov/8594156"},"language":"en","primary_location":{"id":"doi:10.1007/bf00123996","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00123996","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/A5087508864","display_name":"Christopher W. Murray","orcid":"https://orcid.org/0000-0003-3733-0700"},"institutions":[{"id":"https://openalex.org/I4210103439","display_name":"East Cheshire NHS Trust","ror":"https://ror.org/01j64ar73","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I4210103439"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Christopher W. Murray","raw_affiliation_strings":["Proteus Molecular Design Ltd., Lyme Green Business Park, Macclesfield, Cheshire, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Lyme Green Business Park, Macclesfield, Cheshire, U.K","institution_ids":["https://openalex.org/I4210103439"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006228974","display_name":"David E. Clark","orcid":"https://orcid.org/0000-0002-3981-1893"},"institutions":[{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David E. Clark","raw_affiliation_strings":["Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","Proteus Molecular Design Ltd., Macclesfield, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","institution_ids":["https://openalex.org/I4210130393"]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, U.K","institution_ids":["https://openalex.org/I4210130393"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004169267","display_name":"Deirdre G. Byrne","orcid":null},"institutions":[{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Deirdre G. Byrne","raw_affiliation_strings":["Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","Proteus Molecular Design Ltd., Macclesfield, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, SK11 0JL, Macclesfield, Cheshire, U.K","institution_ids":["https://openalex.org/I4210130393"]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Macclesfield, U.K","institution_ids":["https://openalex.org/I4210130393"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.5421,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.64456802,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"9","issue":"5","first_page":"381","last_page":"395"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9988999962806702,"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"}},"topics":[{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9988999962806702,"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"}},{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9970999956130981,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9923999905586243,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5027432441711426},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3935900926589966},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3877519369125366},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.13791385293006897},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.11722135543823242}],"concepts":[{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5027432441711426},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3935900926589966},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3877519369125366},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.13791385293006897},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.11722135543823242}],"mesh":[{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000939","descriptor_name":"Epitopes","qualifier_ui":"Q000276","qualifier_name":"immunology","is_major_topic":false},{"descriptor_ui":"D000939","descriptor_name":"Epitopes","qualifier_ui":"Q000276","qualifier_name":"immunology","is_major_topic":false},{"descriptor_ui":"D000939","descriptor_name":"Epitopes","qualifier_ui":"Q000276","qualifier_name":"immunology","is_major_topic":false},{"descriptor_ui":"D000939","descriptor_name":"Epitopes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000939","descriptor_name":"Epitopes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000939","descriptor_name":"Epitopes","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":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009113","descriptor_name":"Muramidase","qualifier_ui":"Q000276","qualifier_name":"immunology","is_major_topic":false},{"descriptor_ui":"D009113","descriptor_name":"Muramidase","qualifier_ui":"Q000276","qualifier_name":"immunology","is_major_topic":false},{"descriptor_ui":"D009113","descriptor_name":"Muramidase","qualifier_ui":"Q000276","qualifier_name":"immunology","is_major_topic":false},{"descriptor_ui":"D009113","descriptor_name":"Muramidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009113","descriptor_name":"Muramidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009113","descriptor_name":"Muramidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","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":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018716","descriptor_name":"Molecular Mimicry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018716","descriptor_name":"Molecular Mimicry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018716","descriptor_name":"Molecular Mimicry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/bf00123996","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00123996","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:8594156","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/8594156","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":62,"referenced_works":["https://openalex.org/W1509196567","https://openalex.org/W1582109070","https://openalex.org/W1637218542","https://openalex.org/W1650631537","https://openalex.org/W1656114533","https://openalex.org/W1858317139","https://openalex.org/W1967224365","https://openalex.org/W1968997369","https://openalex.org/W1969559577","https://openalex.org/W1970233785","https://openalex.org/W1973886026","https://openalex.org/W1974419458","https://openalex.org/W1979046104","https://openalex.org/W1979453000","https://openalex.org/W1986139296","https://openalex.org/W1986170186","https://openalex.org/W1986176168","https://openalex.org/W1988256217","https://openalex.org/W1988548997","https://openalex.org/W1994859764","https://openalex.org/W1996082557","https://openalex.org/W1997388207","https://openalex.org/W1997859355","https://openalex.org/W1998997530","https://openalex.org/W1999329886","https://openalex.org/W2003090978","https://openalex.org/W2003331005","https://openalex.org/W2005671628","https://openalex.org/W2007618885","https://openalex.org/W2009299989","https://openalex.org/W2014447307","https://openalex.org/W2016156573","https://openalex.org/W2016718423","https://openalex.org/W2019261111","https://openalex.org/W2024267873","https://openalex.org/W2028324792","https://openalex.org/W2028799636","https://openalex.org/W2029198322","https://openalex.org/W2031415145","https://openalex.org/W2037111659","https://openalex.org/W2046490757","https://openalex.org/W2047819524","https://openalex.org/W2048682054","https://openalex.org/W2049512673","https://openalex.org/W2062427825","https://openalex.org/W2064265071","https://openalex.org/W2064514012","https://openalex.org/W2068363924","https://openalex.org/W2073627214","https://openalex.org/W2076694118","https://openalex.org/W2078521274","https://openalex.org/W2079114550","https://openalex.org/W2085211204","https://openalex.org/W2119099995","https://openalex.org/W2126359798","https://openalex.org/W2151079386","https://openalex.org/W2161117347","https://openalex.org/W2320659071","https://openalex.org/W2377894136","https://openalex.org/W2479781064","https://openalex.org/W2977827582","https://openalex.org/W3025319364"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487","https://openalex.org/W1986764834","https://openalex.org/W657579294"],"abstract_inverted_index":null,"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}
