{"id":"https://openalex.org/W2050389434","doi":"https://doi.org/10.1007/s10822-012-9578-6","title":"Multiple ligand docking by Glide: implications for virtual second-site screening","display_name":"Multiple ligand docking by Glide: implications for virtual second-site screening","publication_year":2012,"publication_date":"2012-05-25","ids":{"openalex":"https://openalex.org/W2050389434","doi":"https://doi.org/10.1007/s10822-012-9578-6","mag":"2050389434","pmid":"https://pubmed.ncbi.nlm.nih.gov/22639078"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-012-9578-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-012-9578-6","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/A5033754788","display_name":"M\u00e1rton Vass","orcid":"https://orcid.org/0000-0003-1486-0063"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"M\u00e1rton Vass","raw_affiliation_strings":["Discovery Chemistry, Gedeon Richter Plc., P.O.B. 27, 1475 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Discovery Chemistry, Gedeon Richter Plc., P.O.B. 27, 1475 Budapest, Hungary","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082859397","display_name":"\u00c1kos Tarcsay","orcid":null},"institutions":[{"id":"https://openalex.org/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"\u00c1kos Tarcsay","raw_affiliation_strings":["Discovery Chemistry, Gedeon Richter Plc., P.O.B. 27, 1475, Budapest, Hungary","Discovery Chemistry, Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Discovery Chemistry, Gedeon Richter Plc., P.O.B. 27, 1475, Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Discovery Chemistry, Budapest, Hungary","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022888378","display_name":"Gy\u00f6rgy M. Keser\u0171","orcid":"https://orcid.org/0000-0003-1039-7809"},"institutions":[{"id":"https://openalex.org/I2808169635","display_name":"Gedeon Richter (Hungary)","ror":"https://ror.org/0033rtn64","country_code":"HU","type":"company","lineage":["https://openalex.org/I2808169635"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Gy\u00f6rgy M. Keser\u0171","raw_affiliation_strings":["Discovery Chemistry, Gedeon Richter Plc., P.O.B. 27, 1475, Budapest, Hungary","Discovery Chemistry, Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Discovery Chemistry, Gedeon Richter Plc., P.O.B. 27, 1475, Budapest, Hungary","institution_ids":["https://openalex.org/I2808169635"]},{"raw_affiliation_string":"Discovery Chemistry, Budapest, Hungary","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5033754788"],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.0876,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.87131395,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"26","issue":"7","first_page":"821","last_page":"834"},"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9962999820709229,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/docking","display_name":"Docking (animal)","score":0.8237895965576172},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.7206107974052429},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6100633144378662},{"id":"https://openalex.org/keywords/searching-the-conformational-space-for-docking","display_name":"Searching the conformational space for docking","score":0.6096303462982178},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5648682117462158},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.5169117450714111},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4935399293899536},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.47508469223976135},{"id":"https://openalex.org/keywords/binding-pocket","display_name":"Binding pocket","score":0.43568697571754456},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4031555652618408},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.34388917684555054},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.32928767800331116},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.27596166729927063},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.24716028571128845},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.17977920174598694},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.09007412195205688}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8237895965576172},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.7206107974052429},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6100633144378662},{"id":"https://openalex.org/C44695244","wikidata":"https://www.wikidata.org/wiki/Q7441727","display_name":"Searching the conformational space for docking","level":3,"score":0.6096303462982178},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5648682117462158},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.5169117450714111},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4935399293899536},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.47508469223976135},{"id":"https://openalex.org/C3020299119","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Binding pocket","level":3,"score":0.43568697571754456},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4031555652618408},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.34388917684555054},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.32928767800331116},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27596166729927063},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.24716028571128845},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.17977920174598694},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.09007412195205688},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"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":"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:10.1007/s10822-012-9578-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-012-9578-6","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:22639078","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22639078","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":121,"referenced_works":["https://openalex.org/W181625154","https://openalex.org/W1166867742","https://openalex.org/W1807250678","https://openalex.org/W1924839163","https://openalex.org/W1967235311","https://openalex.org/W1969359875","https://openalex.org/W1969709762","https://openalex.org/W1969875513","https://openalex.org/W1969990065","https://openalex.org/W1972475948","https://openalex.org/W1972758026","https://openalex.org/W1974645077","https://openalex.org/W1974734322","https://openalex.org/W1975570414","https://openalex.org/W1975619291","https://openalex.org/W1975691556","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1976582335","https://openalex.org/W1977909079","https://openalex.org/W1981225934","https://openalex.org/W1981656525","https://openalex.org/W1982356567","https://openalex.org/W1982736602","https://openalex.org/W1985588649","https://openalex.org/W1987542967","https://openalex.org/W1989814214","https://openalex.org/W1990724722","https://openalex.org/W1991483463","https://openalex.org/W1992679494","https://openalex.org/W1997340548","https://openalex.org/W2001054421","https://openalex.org/W2002695473","https://openalex.org/W2004363592","https://openalex.org/W2005445463","https://openalex.org/W2006358281","https://openalex.org/W2008518939","https://openalex.org/W2009423060","https://openalex.org/W2015219850","https://openalex.org/W2015728154","https://openalex.org/W2022749059","https://openalex.org/W2022901265","https://openalex.org/W2023095808","https://openalex.org/W2026047132","https://openalex.org/W2026141986","https://openalex.org/W2027423337","https://openalex.org/W2029243839","https://openalex.org/W2030686695","https://openalex.org/W2031889977","https://openalex.org/W2033700747","https://openalex.org/W2034979953","https://openalex.org/W2037863820","https://openalex.org/W2038758364","https://openalex.org/W2038772855","https://openalex.org/W2039294854","https://openalex.org/W2039412459","https://openalex.org/W2041127934","https://openalex.org/W2042693164","https://openalex.org/W2046277923","https://openalex.org/W2048245505","https://openalex.org/W2049617698","https://openalex.org/W2050066772","https://openalex.org/W2052936367","https://openalex.org/W2056211855","https://openalex.org/W2056762810","https://openalex.org/W2057275303","https://openalex.org/W2057846043","https://openalex.org/W2061583504","https://openalex.org/W2061799302","https://openalex.org/W2062116407","https://openalex.org/W2064572456","https://openalex.org/W2072544747","https://openalex.org/W2074294635","https://openalex.org/W2075802963","https://openalex.org/W2076419401","https://openalex.org/W2076959408","https://openalex.org/W2077627456","https://openalex.org/W2079370986","https://openalex.org/W2081852949","https://openalex.org/W2082632980","https://openalex.org/W2089030940","https://openalex.org/W2089183916","https://openalex.org/W2090968259","https://openalex.org/W2091057800","https://openalex.org/W2093426296","https://openalex.org/W2094205066","https://openalex.org/W2100251789","https://openalex.org/W2101242375","https://openalex.org/W2102377211","https://openalex.org/W2102743211","https://openalex.org/W2102938338","https://openalex.org/W2103825636","https://openalex.org/W2104961861","https://openalex.org/W2105878494","https://openalex.org/W2110845358","https://openalex.org/W2112918810","https://openalex.org/W2113524447","https://openalex.org/W2114650590","https://openalex.org/W2118233996","https://openalex.org/W2120409655","https://openalex.org/W2120551199","https://openalex.org/W2121359315","https://openalex.org/W2122961062","https://openalex.org/W2125695618","https://openalex.org/W2127290087","https://openalex.org/W2129873875","https://openalex.org/W2130983257","https://openalex.org/W2133402952","https://openalex.org/W2133445035","https://openalex.org/W2134878116","https://openalex.org/W2142489411","https://openalex.org/W2147993766","https://openalex.org/W2150981663","https://openalex.org/W2152853006","https://openalex.org/W2154196978","https://openalex.org/W2157393167","https://openalex.org/W2157558738","https://openalex.org/W2160037127","https://openalex.org/W2160473704","https://openalex.org/W2167509522","https://openalex.org/W2254238718"],"related_works":["https://openalex.org/W2057846043","https://openalex.org/W161337660","https://openalex.org/W1567411871","https://openalex.org/W2107019475","https://openalex.org/W2137981491","https://openalex.org/W2498814920","https://openalex.org/W4282825805","https://openalex.org/W2127290087","https://openalex.org/W2132913490","https://openalex.org/W1964547127"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}