{"id":"https://openalex.org/W2157296083","doi":"https://doi.org/10.1007/s10822-014-9813-4","title":"Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling","display_name":"Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling","publication_year":2014,"publication_date":"2014-11-19","ids":{"openalex":"https://openalex.org/W2157296083","doi":"https://doi.org/10.1007/s10822-014-9813-4","mag":"2157296083","pmid":"https://pubmed.ncbi.nlm.nih.gov/25408244"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-014-9813-4","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9813-4","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/A5088727374","display_name":"Daniel Cappel","orcid":"https://orcid.org/0000-0002-8460-7867"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Daniel Cappel","raw_affiliation_strings":["Schr\u00f6dinger GmbH, Dynamostr. 13, 68165, Mannheim, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger GmbH, Dynamostr. 13, 68165, Mannheim, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111835196","display_name":"Steven L. Dixon","orcid":null},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Steven L. Dixon","raw_affiliation_strings":["Schr\u00f6dinger Inc., 120\u00a0W. 45th St., New York, NY, 10036, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger Inc., 120\u00a0W. 45th St., New York, NY, 10036, USA","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087455853","display_name":"Woody Sherman","orcid":"https://orcid.org/0000-0001-9079-1376"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Woody Sherman","raw_affiliation_strings":["Schr\u00f6dinger Inc., 120\u00a0W. 45th St., New York, NY, 10036, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger Inc., 120\u00a0W. 45th St., New York, NY, 10036, USA","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"last","author":{"id":null,"display_name":"Jianxin Duan","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jianxin Duan","raw_affiliation_strings":["Schr\u00f6dinger GmbH, Dynamostr. 13, 68165, Mannheim, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger GmbH, Dynamostr. 13, 68165, Mannheim, Germany","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":5.5072,"has_fulltext":false,"cited_by_count":57,"citation_normalized_percentile":{"value":0.96263693,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"29","issue":"2","first_page":"165","last_page":"182"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9947999715805054,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.993399977684021,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.9148712158203125},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8560523390769958},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.7847510576248169},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5210758447647095},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5072376728057861},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4622141718864441},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4100217819213867},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.36013472080230713},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.24308240413665771},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2125721573829651},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.06290775537490845}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9148712158203125},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8560523390769958},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.7847510576248169},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5210758447647095},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5072376728057861},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4622141718864441},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4100217819213867},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.36013472080230713},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.24308240413665771},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2125721573829651},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.06290775537490845},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[{"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":"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":"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":"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},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-014-9813-4","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9813-4","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:25408244","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25408244","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":67,"referenced_works":["https://openalex.org/W1534314434","https://openalex.org/W1965607248","https://openalex.org/W1965957440","https://openalex.org/W1968362510","https://openalex.org/W1971458166","https://openalex.org/W1971561764","https://openalex.org/W1972190210","https://openalex.org/W1973035802","https://openalex.org/W1978705163","https://openalex.org/W1982842980","https://openalex.org/W1984811139","https://openalex.org/W1987859529","https://openalex.org/W1989856356","https://openalex.org/W1993640071","https://openalex.org/W1995850373","https://openalex.org/W1998264260","https://openalex.org/W1999491936","https://openalex.org/W2001442235","https://openalex.org/W2004343588","https://openalex.org/W2004893531","https://openalex.org/W2011207690","https://openalex.org/W2011703862","https://openalex.org/W2014123957","https://openalex.org/W2021283535","https://openalex.org/W2021832765","https://openalex.org/W2023313378","https://openalex.org/W2026610312","https://openalex.org/W2027065525","https://openalex.org/W2031168104","https://openalex.org/W2032776374","https://openalex.org/W2032819022","https://openalex.org/W2035613148","https://openalex.org/W2041189078","https://openalex.org/W2042110087","https://openalex.org/W2042624251","https://openalex.org/W2044876995","https://openalex.org/W2046311259","https://openalex.org/W2046339164","https://openalex.org/W2052943632","https://openalex.org/W2053333781","https://openalex.org/W2054881399","https://openalex.org/W2056881083","https://openalex.org/W2057993818","https://openalex.org/W2061650979","https://openalex.org/W2062792224","https://openalex.org/W2063060349","https://openalex.org/W2071527014","https://openalex.org/W2073081213","https://openalex.org/W2078145018","https://openalex.org/W2078374001","https://openalex.org/W2086190523","https://openalex.org/W2087661061","https://openalex.org/W2091230541","https://openalex.org/W2092492915","https://openalex.org/W2093876128","https://openalex.org/W2094836703","https://openalex.org/W2120540345","https://openalex.org/W2125792789","https://openalex.org/W2127760066","https://openalex.org/W2131124255","https://openalex.org/W2135294669","https://openalex.org/W2164165673","https://openalex.org/W2167504764","https://openalex.org/W2170597019","https://openalex.org/W2174861711","https://openalex.org/W2416304166","https://openalex.org/W3013235566"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2059558045","https://openalex.org/W2314430254","https://openalex.org/W2062768126","https://openalex.org/W2333220762","https://openalex.org/W2225633491","https://openalex.org/W2021051369","https://openalex.org/W2115078847","https://openalex.org/W2002578321","https://openalex.org/W2001552790"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":8}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}