{"id":"https://openalex.org/W1583716448","doi":"https://doi.org/10.1023/a:1008109717641","title":"Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation","display_name":"Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation","publication_year":2000,"publication_date":"2000-11-01","ids":{"openalex":"https://openalex.org/W1583716448","doi":"https://doi.org/10.1023/a:1008109717641","mag":"1583716448","pmid":"https://pubmed.ncbi.nlm.nih.gov/11131970"},"language":"en","primary_location":{"id":"doi:10.1023/a:1008109717641","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008109717641","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/A5050840048","display_name":"J. Willem M. Nissink","orcid":"https://orcid.org/0000-0003-2572-9140"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"J. Willem M. Nissink","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Philipps-Universit\u00e4t Marburg, Marbacher Weg 6, D-35032, Marburg, Germany","[Department of Pharmaceutical Chemistry, Philipps-Universit\u00e4t Marburg, Marburg, Germany]"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Philipps-Universit\u00e4t Marburg, Marbacher Weg 6, D-35032, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]},{"raw_affiliation_string":"[Department of Pharmaceutical Chemistry, Philipps-Universit\u00e4t Marburg, Marburg, Germany]","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043011318","display_name":"Marcel L. Verdonk","orcid":"https://orcid.org/0000-0002-6484-3328"},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Marcel L. Verdonk","raw_affiliation_strings":["Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, U.K","Cambridge Crystallographic Data Centre, Cambridge, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, U.K","institution_ids":["https://openalex.org/I4210098980"]},{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, Cambridge, U.K","institution_ids":["https://openalex.org/I4210098980"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110664554","display_name":"Gerhard Klebe","orcid":null},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gerhard Klebe","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Philipps-Universit\u00e4t Marburg, Marbacher Weg 6, D-35032, Marburg, Germany","[Department of Pharmaceutical Chemistry, Philipps-Universit\u00e4t Marburg, Marburg, Germany]"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Philipps-Universit\u00e4t Marburg, Marbacher Weg 6, D-35032, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]},{"raw_affiliation_string":"[Department of Pharmaceutical Chemistry, Philipps-Universit\u00e4t Marburg, Marburg, Germany]","institution_ids":["https://openalex.org/I161103922"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":2.7691,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.89328859,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"14","issue":"8","first_page":"787","last_page":"803"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9743000268936157,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9732999801635742,"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/similarity","display_name":"Similarity (geometry)","score":0.6206579804420471},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5268983840942383},{"id":"https://openalex.org/keywords/gaussian","display_name":"Gaussian","score":0.5268322825431824},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4471556842327118},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.4420163929462433},{"id":"https://openalex.org/keywords/simple","display_name":"Simple (philosophy)","score":0.436124324798584},{"id":"https://openalex.org/keywords/orientation","display_name":"Orientation (vector space)","score":0.4254031181335449},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.39661213755607605},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3957151174545288},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.34441760182380676},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3437923192977905},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3297520577907562},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1668706238269806},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.10985678434371948},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.09578004479408264}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6206579804420471},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5268983840942383},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.5268322825431824},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4471556842327118},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.4420163929462433},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.436124324798584},{"id":"https://openalex.org/C16345878","wikidata":"https://www.wikidata.org/wiki/Q107472979","display_name":"Orientation (vector space)","level":2,"score":0.4254031181335449},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.39661213755607605},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3957151174545288},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.34441760182380676},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3437923192977905},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3297520577907562},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1668706238269806},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.10985678434371948},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.09578004479408264},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"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":"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1023/a:1008109717641","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008109717641","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:11131970","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11131970","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W73918850","https://openalex.org/W1485470823","https://openalex.org/W1533988144","https://openalex.org/W1966041739","https://openalex.org/W1966543998","https://openalex.org/W1974885083","https://openalex.org/W1994921798","https://openalex.org/W1999329886","https://openalex.org/W2039007526","https://openalex.org/W2043000057","https://openalex.org/W2048316372","https://openalex.org/W2055125957","https://openalex.org/W2080653934","https://openalex.org/W2090069426","https://openalex.org/W2096729078","https://openalex.org/W2098622919","https://openalex.org/W2159081899","https://openalex.org/W2171074980","https://openalex.org/W2977827582","https://openalex.org/W4230786271","https://openalex.org/W4233928450"],"related_works":["https://openalex.org/W2392320810","https://openalex.org/W2078609410","https://openalex.org/W2375480909","https://openalex.org/W1975169757","https://openalex.org/W2032475310","https://openalex.org/W1531525712","https://openalex.org/W1990592994","https://openalex.org/W2028701966","https://openalex.org/W2003466108","https://openalex.org/W2045641151"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":2}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2016-06-24T00:00:00"}