{"id":"https://openalex.org/W2085130633","doi":"https://doi.org/10.1007/s10822-013-9653-7","title":"Effect of pH and ligand charge state on BACE-1 fragment docking performance","display_name":"Effect of pH and ligand charge state on BACE-1 fragment docking performance","publication_year":2013,"publication_date":"2013-05-01","ids":{"openalex":"https://openalex.org/W2085130633","doi":"https://doi.org/10.1007/s10822-013-9653-7","mag":"2085130633","pmid":"https://pubmed.ncbi.nlm.nih.gov/23640428"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-013-9653-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-013-9653-7","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/A5044502946","display_name":"Jos\u00e9 Lu\u00eds Dom\u00ednguez\u2010Garc\u00eda","orcid":"https://orcid.org/0000-0002-0483-995X"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 L. Dom\u00ednguez","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela,Santiago de Compostela,Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela,Santiago de Compostela,Spain","institution_ids":["https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066512500","display_name":"M. Carmen Villaverde","orcid":"https://orcid.org/0000-0002-1627-3703"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"M. Carmen Villaverde","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782, Santiago de Compostela, Spain","Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela,Santiago de Compostela,Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782, Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela,Santiago de Compostela,Spain","institution_ids":["https://openalex.org/I200284239"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091641932","display_name":"Fredy Sussman","orcid":"https://orcid.org/0000-0003-0189-6307"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Fredy Sussman","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782, Santiago de Compostela, Spain","Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela,Santiago de Compostela,Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782, Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela,Santiago de Compostela,Spain","institution_ids":["https://openalex.org/I200284239"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5091641932"],"corresponding_institution_ids":["https://openalex.org/I200284239"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.1174,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.79854315,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"27","issue":"5","first_page":"403","last_page":"417"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9983000159263611,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9927999973297119,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.8301358222961426},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7882711887359619},{"id":"https://openalex.org/keywords/protonation","display_name":"Protonation","score":0.7231351733207703},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.6098405122756958},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5311233997344971},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.4920496344566345},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4703125059604645},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4015679359436035},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3799304962158203},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.16651001572608948},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.13004404306411743},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09933876991271973},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.07581400871276855}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8301358222961426},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7882711887359619},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.7231351733207703},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.6098405122756958},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5311233997344971},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.4920496344566345},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4703125059604645},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4015679359436035},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3799304962158203},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16651001572608948},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.13004404306411743},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09933876991271973},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.07581400871276855},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"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":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006863","descriptor_name":"Hydrogen-Ion Concentration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006863","descriptor_name":"Hydrogen-Ion Concentration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006863","descriptor_name":"Hydrogen-Ion Concentration","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":"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":"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":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-013-9653-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-013-9653-7","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:23640428","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23640428","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":[{"id":"https://openalex.org/F4320326655","display_name":"Xunta de Galicia","ror":"https://ror.org/0181xnw06"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1605578858","https://openalex.org/W1972012989","https://openalex.org/W1973191530","https://openalex.org/W1986182042","https://openalex.org/W1987372093","https://openalex.org/W1988437166","https://openalex.org/W1991767197","https://openalex.org/W2000976974","https://openalex.org/W2003932771","https://openalex.org/W2031553931","https://openalex.org/W2038896140","https://openalex.org/W2041520260","https://openalex.org/W2042071104","https://openalex.org/W2046468487","https://openalex.org/W2050456292","https://openalex.org/W2052030759","https://openalex.org/W2052955913","https://openalex.org/W2057090966","https://openalex.org/W2058770899","https://openalex.org/W2063671284","https://openalex.org/W2074761165","https://openalex.org/W2076419401","https://openalex.org/W2084121214","https://openalex.org/W2086951287","https://openalex.org/W2091202796","https://openalex.org/W2094316817","https://openalex.org/W2104038711","https://openalex.org/W2106425317","https://openalex.org/W2107317356","https://openalex.org/W2131366727","https://openalex.org/W2137276216","https://openalex.org/W2154820487","https://openalex.org/W2162166182","https://openalex.org/W2334307105"],"related_works":["https://openalex.org/W965366171","https://openalex.org/W2119149067","https://openalex.org/W3187200704","https://openalex.org/W2031259671","https://openalex.org/W3112966125","https://openalex.org/W2108080735","https://openalex.org/W1990832091","https://openalex.org/W4240532245","https://openalex.org/W1961356786","https://openalex.org/W4392059316"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2025-10-10T00:00:00"}
