{"id":"https://openalex.org/W1974226885","doi":"https://doi.org/10.1021/ci300581z","title":"Molecular Determinants of Binding to the<i>Plasmodium</i>Subtilisin-like Protease 1","display_name":"Molecular Determinants of Binding to the<i>Plasmodium</i>Subtilisin-like Protease 1","publication_year":2013,"publication_date":"2013-02-18","ids":{"openalex":"https://openalex.org/W1974226885","doi":"https://doi.org/10.1021/ci300581z","mag":"1974226885","pmid":"https://pubmed.ncbi.nlm.nih.gov/23414065"},"language":"en","primary_location":{"id":"doi:10.1021/ci300581z","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci300581z","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci300581z","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/ci300581z","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051191427","display_name":"Simone Fulle","orcid":"https://orcid.org/0000-0002-7646-5889"},"institutions":[{"id":"https://openalex.org/I4210101360","display_name":"Oxford Drug Design (United Kingdom)","ror":"https://ror.org/00p7fct09","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210101360"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Simone Fulle","raw_affiliation_strings":["InhibOx Ltd., Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K","InhibOx Ltd. , Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"InhibOx Ltd., Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K","institution_ids":["https://openalex.org/I4210101360"]},{"raw_affiliation_string":"InhibOx Ltd. , Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K","institution_ids":["https://openalex.org/I4210101360"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080320494","display_name":"Chrislaine Withers\u2010Martinez","orcid":"https://orcid.org/0000-0003-1989-772X"},"institutions":[{"id":"https://openalex.org/I4210164902","display_name":"National Institute for Medical Research","ror":"https://ror.org/05fjs7w98","country_code":"TZ","type":"facility","lineage":["https://openalex.org/I2801810276","https://openalex.org/I4210164902"]}],"countries":["TZ"],"is_corresponding":false,"raw_author_name":"Chrislaine Withers-Martinez","raw_affiliation_strings":["Division of Parasitology, MRC National Institute for Medical Research, Mill Hill, London NW7 1AA, U.K","Division of Parasitology, MRC National Institute for Medical Research, Mill Hill,#R#London NW7 1AA, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Parasitology, MRC National Institute for Medical Research, Mill Hill, London NW7 1AA, U.K","institution_ids":["https://openalex.org/I4210164902"]},{"raw_affiliation_string":"Division of Parasitology, MRC National Institute for Medical Research, Mill Hill,#R#London NW7 1AA, U.K","institution_ids":["https://openalex.org/I4210164902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086755867","display_name":"Michael J. Blackman","orcid":"https://orcid.org/0000-0002-7442-3810"},"institutions":[{"id":"https://openalex.org/I4210164902","display_name":"National Institute for Medical Research","ror":"https://ror.org/05fjs7w98","country_code":"TZ","type":"facility","lineage":["https://openalex.org/I2801810276","https://openalex.org/I4210164902"]}],"countries":["TZ"],"is_corresponding":false,"raw_author_name":"Michael J. Blackman","raw_affiliation_strings":["Division of Parasitology, MRC National Institute for Medical Research, Mill Hill, London NW7 1AA, U.K","Division of Parasitology, MRC National Institute for Medical Research, Mill Hill,#R#London NW7 1AA, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Parasitology, MRC National Institute for Medical Research, Mill Hill, London NW7 1AA, U.K","institution_ids":["https://openalex.org/I4210164902"]},{"raw_affiliation_string":"Division of Parasitology, MRC National Institute for Medical Research, Mill Hill,#R#London NW7 1AA, U.K","institution_ids":["https://openalex.org/I4210164902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011245839","display_name":"Garrett M. Morris","orcid":"https://orcid.org/0000-0003-1731-8405"},"institutions":[{"id":"https://openalex.org/I4210101360","display_name":"Oxford Drug Design (United Kingdom)","ror":"https://ror.org/00p7fct09","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210101360"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Garrett M. Morris","raw_affiliation_strings":["InhibOx Ltd., Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K","InhibOx Ltd. , Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"InhibOx Ltd., Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K","institution_ids":["https://openalex.org/I4210101360"]},{"raw_affiliation_string":"InhibOx Ltd. , Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K","institution_ids":["https://openalex.org/I4210101360"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038773829","display_name":"Paul W. Finn","orcid":null},"institutions":[{"id":"https://openalex.org/I4210101360","display_name":"Oxford Drug Design (United Kingdom)","ror":"https://ror.org/00p7fct09","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210101360"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Paul W. Finn","raw_affiliation_strings":["InhibOx Ltd., Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K","InhibOx Ltd. , Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"InhibOx Ltd., Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K","institution_ids":["https://openalex.org/I4210101360"]},{"raw_affiliation_string":"InhibOx Ltd. , Oxford Centre for Innovation, New Road, Oxford OX1 1BY, U.K","institution_ids":["https://openalex.org/I4210101360"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":5.3231,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.95113055,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"53","issue":"3","first_page":"573","last_page":"583"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10091","display_name":"Malaria Research and Control","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10091","display_name":"Malaria Research and Control","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983000159263611,"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":0.9965999722480774,"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/peptide","display_name":"Peptide","score":0.6466218829154968},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.5591638088226318},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5428556799888611},{"id":"https://openalex.org/keywords/subtilisin","display_name":"Subtilisin","score":0.4926803708076477},{"id":"https://openalex.org/keywords/plasmodium-falciparum","display_name":"Plasmodium falciparum","score":0.4865516722202301},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.48647019267082214},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.48404473066329956},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4813612103462219},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.4747489094734192},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.47024503350257874},{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.44299980998039246},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.43787020444869995},{"id":"https://openalex.org/keywords/peptide-bond","display_name":"Peptide bond","score":0.4308148920536041},{"id":"https://openalex.org/keywords/scissile-bond","display_name":"Scissile bond","score":0.42742496728897095},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.42636919021606445},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3133397698402405},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.24191886186599731},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.24022361636161804},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2383403182029724},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.1916584074497223},{"id":"https://openalex.org/keywords/malaria","display_name":"Malaria","score":0.10439971089363098},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07766780257225037}],"concepts":[{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.6466218829154968},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.5591638088226318},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5428556799888611},{"id":"https://openalex.org/C2779811187","wikidata":"https://www.wikidata.org/wiki/Q423655","display_name":"Subtilisin","level":3,"score":0.4926803708076477},{"id":"https://openalex.org/C2778371730","wikidata":"https://www.wikidata.org/wiki/Q311383","display_name":"Plasmodium falciparum","level":3,"score":0.4865516722202301},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.48647019267082214},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.48404473066329956},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4813612103462219},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.4747489094734192},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.47024503350257874},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.44299980998039246},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.43787020444869995},{"id":"https://openalex.org/C31684184","wikidata":"https://www.wikidata.org/wiki/Q33293","display_name":"Peptide bond","level":3,"score":0.4308148920536041},{"id":"https://openalex.org/C87282627","wikidata":"https://www.wikidata.org/wiki/Q3623657","display_name":"Scissile bond","level":4,"score":0.42742496728897095},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.42636919021606445},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3133397698402405},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.24191886186599731},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.24022361636161804},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2383403182029724},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.1916584074497223},{"id":"https://openalex.org/C2778048844","wikidata":"https://www.wikidata.org/wiki/Q12156","display_name":"Malaria","level":2,"score":0.10439971089363098},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07766780257225037},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.0},{"id":"https://openalex.org/C185544564","wikidata":"https://www.wikidata.org/wiki/Q81197","display_name":"Nuclear physics","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":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","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":"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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","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":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013381","descriptor_name":"Subtilisins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013381","descriptor_name":"Subtilisins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013381","descriptor_name":"Subtilisins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013381","descriptor_name":"Subtilisins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015800","descriptor_name":"Protozoan Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015800","descriptor_name":"Protozoan Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015800","descriptor_name":"Protozoan Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015800","descriptor_name":"Protozoan Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci300581z","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci300581z","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci300581z","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:23414065","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23414065","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:researchonline.lshtm.ac.uk:1544241","is_oa":false,"landing_page_url":"https://researchonline.lshtm.ac.uk/view/creators/ipmbmbla.html>;","pdf_url":null,"source":{"id":"https://openalex.org/S4306402527","display_name":"LSHTM Research Online (London School of Hygiene and Tropical Medicine)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210089966","host_organization_name":"London School of Hygiene & Tropical Medicine","host_organization_lineage":["https://openalex.org/I4210089966"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"PeerReviewed"},{"id":"pmh:oai:europepmc.org:2609978","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3608215","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/ci300581z","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci300581z","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci300581z","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.5199999809265137,"display_name":"Responsible consumption and production","id":"https://metadata.un.org/sdg/12"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1974226885.pdf"},"referenced_works_count":41,"referenced_works":["https://openalex.org/W141181845","https://openalex.org/W1553864921","https://openalex.org/W1837325383","https://openalex.org/W1968984443","https://openalex.org/W1969046853","https://openalex.org/W1972895153","https://openalex.org/W1975580333","https://openalex.org/W1976499671","https://openalex.org/W1994057928","https://openalex.org/W1996591236","https://openalex.org/W2006773835","https://openalex.org/W2010274630","https://openalex.org/W2013534423","https://openalex.org/W2021370489","https://openalex.org/W2028835439","https://openalex.org/W2032918269","https://openalex.org/W2034720263","https://openalex.org/W2042490093","https://openalex.org/W2045645002","https://openalex.org/W2048846412","https://openalex.org/W2054934898","https://openalex.org/W2058479011","https://openalex.org/W2059947280","https://openalex.org/W2062748033","https://openalex.org/W2069310601","https://openalex.org/W2089455640","https://openalex.org/W2106140689","https://openalex.org/W2107328613","https://openalex.org/W2109513041","https://openalex.org/W2118233996","https://openalex.org/W2121723608","https://openalex.org/W2122199548","https://openalex.org/W2122977308","https://openalex.org/W2139880162","https://openalex.org/W2142868265","https://openalex.org/W2144288821","https://openalex.org/W2144775933","https://openalex.org/W2146544389","https://openalex.org/W2150273181","https://openalex.org/W2157281740","https://openalex.org/W2221330345"],"related_works":["https://openalex.org/W2094478779","https://openalex.org/W1987069299","https://openalex.org/W1536762241","https://openalex.org/W1525539543","https://openalex.org/W2027569059","https://openalex.org/W3012348287","https://openalex.org/W2158072271","https://openalex.org/W2471326013","https://openalex.org/W1984594817","https://openalex.org/W2048109378"],"abstract_inverted_index":{"PfSUB1,":[0],"a":[1,28,37,62,82],"subtilisin-like":[2],"protease":[3],"of":[4,21,40,43,46,65,98,126,135,153,160,193],"the":[5,18,22,41,86,93,99,112,127,132,140,150,157,161,165,186,202,205],"human":[6],"malaria":[7],"parasite":[8,23],"Plasmodium":[9],"falciparum,":[10],"is":[11],"known":[12],"to":[13,35,85,107,117,214,225,231,239],"play":[14],"important":[15],"roles":[16],"during":[17],"life":[19],"cycle":[20],"and":[24,95,102,122,149,163,175,198],"has":[25],"emerged":[26],"as":[27,75,77],"promising":[29],"antimalarial":[30],"drug":[31],"target.":[32],"In":[33],"order":[34],"provide":[36],"detailed":[38],"understanding":[39],"origin":[42],"binding":[44,87,129,158,188,207,227,237],"determinants":[45,228],"PfSUB1":[47,66,128,182,232],"substrates,":[48],"we":[49],"performed":[50],"molecular":[51],"dynamics":[52],"simulations":[53],"in":[54,67,181,212],"combination":[55],"with":[56,69,119,223],"MM-GBSA":[57],"free":[58,88],"energy":[59,155],"calculations":[60],"using":[61],"homology":[63],"model":[64],"complex":[68],"different":[70],"substrate":[71],"peptides.":[72],"Key":[73],"interactions,":[74],"well":[76],"residues":[78,105,125,173,179],"that":[79,144,164,200],"potentially":[80],"make":[81],"major":[83],"contribution":[84],"energy,":[89],"are":[90,169,183,221,229],"identified":[91,180],"at":[92],"prime":[94,121],"nonprime":[96,123],"side":[97,124],"scissile":[100],"bond":[101],"comprise":[103],"peptide":[104,115,172],"P4":[106,174],"P2'.":[108],"This":[109],"finding":[110],"stresses":[111],"requirement":[113],"for":[114],"substrates":[116],"interact":[118],"both":[120],"site.":[130],"Analyzing":[131],"energetic":[133],"contributions":[134],"individual":[136],"amino":[137],"acids":[138],"within":[139],"peptide-PfSUB1":[141],"complexes":[142],"indicated":[143],"van":[145],"der":[146],"Waals":[147],"interactions":[148,168],"nonpolar":[151],"part":[152],"solvation":[154],"dictate":[156],"strength":[159],"peptides":[162],"most":[166],"favorable":[167],"formed":[170],"by":[171],"P1.":[176],"Hot":[177],"spot":[178],"dispersed":[184],"over":[185],"entire":[187],"site,":[189],"but":[190],"clustered":[191],"areas":[192],"hot":[194],"spots":[195],"also":[196],"exist":[197],"suggest":[199],"either":[201],"S4-S2":[203],"or":[204],"S1-S2'":[206],"site":[208],"should":[209],"be":[210,240],"exploited":[211],"efforts":[213],"design":[215],"small":[216],"molecule":[217],"inhibitors.":[218],"The":[219],"results":[220],"discussed":[222],"respect":[224],"which":[226],"specific":[230],"and,":[233],"therefore,":[234],"might":[235],"allow":[236],"selectivity":[238],"obtained.":[241]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":8},{"year":2013,"cited_by_count":2}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2016-06-24T00:00:00"}