{"id":"https://openalex.org/W569276333","doi":null,"title":"Examination of the role of binding site water molecules in molecular recognition","display_name":"Examination of the role of binding site water molecules in molecular recognition","publication_year":2012,"publication_date":"2012-01-01","ids":{"openalex":"https://openalex.org/W569276333","mag":"569276333"},"language":"en","primary_location":{"id":"mag:569276333","doi":null,"is_oa":false,"landing_page_url":"https://uu.diva-portal.org/smash/get/diva2:622350/FULLTEXT01.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"volume":null,"type":"article","is_traditional":true,"indexed_in":[],"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/A5073917915","display_name":"Adolfo Orro","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Adolfo Orro Gra\u00f1a","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5073917915"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9848999977111816,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9848999977111816,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.00860000029206276,"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/T11908","display_name":"Protein Interaction Studies and Fluorescence Analysis","score":0.0010000000474974513,"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/hydration-sites","display_name":"hydration sites","score":0.972000002861023},{"id":"https://openalex.org/keywords/protein-ligand-binding","display_name":"protein-ligand binding","score":0.8730000257492065},{"id":"https://openalex.org/keywords/binding-free-energy","display_name":"binding free energy","score":0.9020000100135803},{"id":"https://openalex.org/keywords/enthalpy-and-entropy-contributions","display_name":"enthalpy and entropy contributions","score":0.8460000157356262},{"id":"https://openalex.org/keywords/drug-design","display_name":"drug design","score":0.7829999923706055},{"id":"https://openalex.org/keywords/molecular-recognition","display_name":"molecular recognition","score":0.5770000219345093}],"concepts":[{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.5548452734947205},{"id":"https://openalex.org/C106301342","wikidata":"https://www.wikidata.org/wiki/Q4117933","display_name":"Entropy (arrow of time)","level":2,"score":0.5073873400688171},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.5004096031188965},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.49400264024734497},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4847699999809265},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.47748538851737976},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4761616885662079},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41273632645606995},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.37278568744659424},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3553571105003357},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3329245448112488},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23216494917869568},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16291552782058716},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.14725685119628906},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13780313730239868},{"id":"https://openalex.org/C185544564","wikidata":"https://www.wikidata.org/wiki/Q81197","display_name":"Nuclear physics","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},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"mag:569276333","doi":null,"is_oa":false,"landing_page_url":"https://uu.diva-portal.org/smash/get/diva2:622350/FULLTEXT01.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W1539341010","https://openalex.org/W1971652848","https://openalex.org/W1979847955","https://openalex.org/W1980316342","https://openalex.org/W2000655486","https://openalex.org/W2001368737","https://openalex.org/W2005647584","https://openalex.org/W2018408116","https://openalex.org/W2027283324","https://openalex.org/W2035898950","https://openalex.org/W2044656372","https://openalex.org/W2046274153","https://openalex.org/W2081719547","https://openalex.org/W2090786343","https://openalex.org/W2111314878","https://openalex.org/W2118571345","https://openalex.org/W2151022427","https://openalex.org/W2247936258","https://openalex.org/W2342341603","https://openalex.org/W2528657337","https://openalex.org/W2888509159"],"related_works":["https://openalex.org/W3135049617","https://openalex.org/W2077556050","https://openalex.org/W2608132147","https://openalex.org/W3121804740","https://openalex.org/W2015647581","https://openalex.org/W2123631033","https://openalex.org/W2005647584","https://openalex.org/W2146354085","https://openalex.org/W2090786343","https://openalex.org/W2794564199"],"abstract_inverted_index":{"A":[0],"set":[1],"of":[2,14,29,53],"algorithms":[3,48,70],"were":[4],"designed,":[5],"implemented":[6],"and":[7,40],"evaluated":[8],"in":[9,17,31],"order":[10],"to,":[11],"first,":[12],"identifyclusters":[13],"conserved":[15],"waters":[16],"binding":[18,30],"pockets,":[19],"i.e.":[20],"hydration":[21,77],"sites.":[22],"Then,":[23],"their":[24],"contributionto":[25],"the":[26,51],"free":[27],"energy":[28],"a":[32],"ligand-protein":[33,80],"association":[34],"was":[35],"quantified":[36],"by":[37,45,56],"calculatingtheir":[38],"enthalpy":[39],"entropy.":[41],"The":[42],"information":[43],"obtained":[44],"using":[46],"these":[47],"couldcontribute":[49],"to":[50],"development":[52],"new":[54,58],"drugs":[55],"generating":[57],"ligands":[59],"that":[60,68],"target":[61],"specifichigh-energy,":[62],"unfavorable":[63],"waters.":[64],"Evaluation":[65],"tests":[66],"show":[67],"our":[69],"can":[71],"indeedprovide":[72],"relevant":[73],"data":[74],"about":[75],"how":[76],"sites":[78],"influence":[79],"binding.":[81]},"counts_by_year":[],"updated_date":"2026-10-12T09:40:04.860316","created_date":"2016-06-24T00:00:00"}