{"id":"https://openalex.org/W2152477689","doi":"https://doi.org/10.1021/ci200468p","title":"Hot Spot Analysis for Driving the Development of Hits into Leads in Fragment-Based Drug Discovery","display_name":"Hot Spot Analysis for Driving the Development of Hits into Leads in Fragment-Based Drug Discovery","publication_year":2011,"publication_date":"2011-12-07","ids":{"openalex":"https://openalex.org/W2152477689","doi":"https://doi.org/10.1021/ci200468p","mag":"2152477689","pmid":"https://pubmed.ncbi.nlm.nih.gov/22145575"},"language":"en","primary_location":{"id":"doi:10.1021/ci200468p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200468p","pdf_url":null,"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":null,"license_id":null,"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":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3264775","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5058240326","display_name":"David Hall","orcid":"https://orcid.org/0000-0002-5520-0128"},"institutions":[{"id":"https://openalex.org/I111088046","display_name":"Boston University","ror":"https://ror.org/05qwgg493","country_code":"US","type":"education","lineage":["https://openalex.org/I111088046"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"David R. Hall","raw_affiliation_strings":["Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States"],"affiliations":[{"raw_affiliation_string":"Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States","institution_ids":["https://openalex.org/I111088046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112201989","display_name":"Chi Ho Ngan","orcid":null},"institutions":[{"id":"https://openalex.org/I111088046","display_name":"Boston University","ror":"https://ror.org/05qwgg493","country_code":"US","type":"education","lineage":["https://openalex.org/I111088046"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chi Ho Ngan","raw_affiliation_strings":["Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States"],"affiliations":[{"raw_affiliation_string":"Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States","institution_ids":["https://openalex.org/I111088046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056891051","display_name":"Brandon S. Zerbe","orcid":"https://orcid.org/0000-0001-5982-9815"},"institutions":[{"id":"https://openalex.org/I111088046","display_name":"Boston University","ror":"https://ror.org/05qwgg493","country_code":"US","type":"education","lineage":["https://openalex.org/I111088046"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Brandon S. Zerbe","raw_affiliation_strings":["Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States"],"affiliations":[{"raw_affiliation_string":"Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States","institution_ids":["https://openalex.org/I111088046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060147489","display_name":"Dima Kozakov","orcid":"https://orcid.org/0000-0003-0464-4500"},"institutions":[{"id":"https://openalex.org/I111088046","display_name":"Boston University","ror":"https://ror.org/05qwgg493","country_code":"US","type":"education","lineage":["https://openalex.org/I111088046"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dima Kozakov","raw_affiliation_strings":["Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States"],"affiliations":[{"raw_affiliation_string":"Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States","institution_ids":["https://openalex.org/I111088046"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5032985635","display_name":"S\u00e1ndor Vajda","orcid":"https://orcid.org/0000-0003-1540-8220"},"institutions":[{"id":"https://openalex.org/I111088046","display_name":"Boston University","ror":"https://ror.org/05qwgg493","country_code":"US","type":"education","lineage":["https://openalex.org/I111088046"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sandor Vajda","raw_affiliation_strings":["Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States","Department of Chemistry, Boston University, 590 Commonwealth\rAvenue, Boston, Massachusetts 02215, United States"],"affiliations":[{"raw_affiliation_string":"Department of Biomedical\rEngineering, Boston University, 44 Cummington Street, Boston, Massachusetts 02215, United States","institution_ids":["https://openalex.org/I111088046"]},{"raw_affiliation_string":"Department of Chemistry, Boston University, 590 Commonwealth\rAvenue, Boston, Massachusetts 02215, United States","institution_ids":["https://openalex.org/I111088046"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5058240326"],"corresponding_institution_ids":["https://openalex.org/I111088046"],"apc_list":null,"apc_paid":null,"fwci":3.3041,"has_fulltext":false,"cited_by_count":59,"citation_normalized_percentile":{"value":0.91608732,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"52","issue":"1","first_page":"199","last_page":"209"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"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/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"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":0.9987000226974487,"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":0.9979000091552734,"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/hot-spot","display_name":"Hot spot (computer programming)","score":0.7130740880966187},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.7016432285308838},{"id":"https://openalex.org/keywords/moiety","display_name":"Moiety","score":0.667538046836853},{"id":"https://openalex.org/keywords/ligand-efficiency","display_name":"Ligand efficiency","score":0.6352246403694153},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.605291485786438},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.5786746740341187},{"id":"https://openalex.org/keywords/core","display_name":"Core (optical fiber)","score":0.5517343282699585},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.5063503980636597},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5028969645500183},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3709207773208618},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.34900689125061035},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.29659557342529297},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.2771547734737396},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16577869653701782},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.15331825613975525},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.1269908845424652},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.11264622211456299}],"concepts":[{"id":"https://openalex.org/C199672914","wikidata":"https://www.wikidata.org/wiki/Q4241353","display_name":"Hot spot (computer programming)","level":2,"score":0.7130740880966187},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.7016432285308838},{"id":"https://openalex.org/C2776568683","wikidata":"https://www.wikidata.org/wiki/Q23005640","display_name":"Moiety","level":2,"score":0.667538046836853},{"id":"https://openalex.org/C204171352","wikidata":"https://www.wikidata.org/wiki/Q6545861","display_name":"Ligand efficiency","level":4,"score":0.6352246403694153},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.605291485786438},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.5786746740341187},{"id":"https://openalex.org/C2164484","wikidata":"https://www.wikidata.org/wiki/Q5170150","display_name":"Core (optical fiber)","level":2,"score":0.5517343282699585},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.5063503980636597},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5028969645500183},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3709207773208618},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.34900689125061035},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.29659557342529297},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2771547734737396},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16577869653701782},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.15331825613975525},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.1269908845424652},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.11264622211456299},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","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":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":"D008024","descriptor_name":"Ligands","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":"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000819","qualifier_name":"agonists","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000819","qualifier_name":"agonists","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000819","qualifier_name":"agonists","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000819","qualifier_name":"agonists","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":"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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015335","descriptor_name":"Molecular Probes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015335","descriptor_name":"Molecular Probes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015335","descriptor_name":"Molecular Probes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015335","descriptor_name":"Molecular Probes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci200468p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200468p","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:22145575","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22145575","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:pubmedcentral.nih.gov:3264775","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3264775","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:3264775","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3264775","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.5699999928474426}],"awards":[],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":64,"referenced_works":["https://openalex.org/W1559462448","https://openalex.org/W1590237440","https://openalex.org/W1802135738","https://openalex.org/W1966236072","https://openalex.org/W1967211536","https://openalex.org/W1969314179","https://openalex.org/W1975503494","https://openalex.org/W1976739755","https://openalex.org/W1979598348","https://openalex.org/W1994923840","https://openalex.org/W1999715990","https://openalex.org/W2001054421","https://openalex.org/W2003932771","https://openalex.org/W2006720282","https://openalex.org/W2008525757","https://openalex.org/W2010311152","https://openalex.org/W2010922747","https://openalex.org/W2011021892","https://openalex.org/W2012520981","https://openalex.org/W2023609562","https://openalex.org/W2024868635","https://openalex.org/W2025157967","https://openalex.org/W2028816469","https://openalex.org/W2032518125","https://openalex.org/W2034447474","https://openalex.org/W2037652830","https://openalex.org/W2041767096","https://openalex.org/W2044014852","https://openalex.org/W2046258407","https://openalex.org/W2046813714","https://openalex.org/W2048245505","https://openalex.org/W2056169996","https://openalex.org/W2058886486","https://openalex.org/W2065101872","https://openalex.org/W2070643713","https://openalex.org/W2074053793","https://openalex.org/W2074558124","https://openalex.org/W2076419401","https://openalex.org/W2079847644","https://openalex.org/W2079875971","https://openalex.org/W2085785716","https://openalex.org/W2094649074","https://openalex.org/W2098864163","https://openalex.org/W2100307248","https://openalex.org/W2101217871","https://openalex.org/W2111108708","https://openalex.org/W2112504711","https://openalex.org/W2113354295","https://openalex.org/W2115350007","https://openalex.org/W2116211618","https://openalex.org/W2117135374","https://openalex.org/W2120230006","https://openalex.org/W2127073449","https://openalex.org/W2134503191","https://openalex.org/W2135080928","https://openalex.org/W2139306838","https://openalex.org/W2151884301","https://openalex.org/W2155384593","https://openalex.org/W2160053097","https://openalex.org/W2162166182","https://openalex.org/W2162356127","https://openalex.org/W2356537103","https://openalex.org/W2950124390","https://openalex.org/W3147315761"],"related_works":["https://openalex.org/W1991703972","https://openalex.org/W2089656772","https://openalex.org/W2159850718","https://openalex.org/W4283395020","https://openalex.org/W1980677713","https://openalex.org/W3031857447","https://openalex.org/W2401494639","https://openalex.org/W1983611229","https://openalex.org/W2152477689","https://openalex.org/W2319543672"],"abstract_inverted_index":{"Fragment-based":[0],"drug":[1,153],"design":[2,38],"(FBDD)":[3],"starts":[4],"with":[5,82,156],"finding":[6],"fragment-sized":[7],"compounds":[8],"that":[9,45,65,222],"are":[10,131],"highly":[11],"ligand":[12,94,230,248],"efficient":[13],"and":[14,57,71,114,148,220,232],"can":[15,72,193],"serve":[16],"as":[17,59,119],"a":[18,30,48,83,91,108,157,229],"core":[19,77,169,192,241],"moiety":[20,242],"for":[21,152],"developing":[22],"high-affinity":[23],"leads.":[24],"Although":[25],"the":[26,33,60,67,74,102,112,116,135,142,146,160,168,182,188,191,206,214,223,226,233,240,244],"core-bound":[27],"structure":[28],"of":[29,35,76,104,125,137,145,208],"protein":[31,46,113],"facilitates":[32],"construction":[34],"leads,":[36],"effective":[37],"is":[39,179],"far":[40],"from":[41,210],"straightforward.":[42],"We":[43],"show":[44,221],"mapping,":[47,211],"computational":[49],"method":[50,97],"developed":[51],"to":[52,196],"find":[53],"binding":[54,143,215],"hot":[55,117,129,162,185],"spots":[56,118,130],"implemented":[58],"FTMap":[61,166],"server,":[62],"provides":[63],"information":[64,178],"complements":[66],"fragment":[68,173],"screening":[69],"results":[70],"drive":[73],"evolution":[75],"fragments":[78],"into":[79],"larger":[80],"leads":[81],"minimal":[84],"loss":[85],"or,":[86],"in":[87,93,225,247],"some":[88],"cases,":[89],"even":[90],"gain":[92],"efficiency.":[95,249],"The":[96,128,175],"places":[98],"small":[99],"molecular":[100],"probes,":[101],"size":[103],"organic":[105],"solvents,":[106],"on":[107,134],"dense":[109],"grid":[110],"around":[111],"identifies":[115],"consensus":[120],"clusters":[121,124],"formed":[122],"by":[123,165,172,181],"several":[126],"probes.":[127],"ranked":[132],"based":[133],"number":[136],"probe":[138,234],"clusters,":[139],"which":[140,212],"predicts":[141,243],"propensity":[144,216],"subsites":[147],"hence":[149],"their":[150],"importance":[151],"design.":[154],"Accordingly,":[155],"single":[158],"exception":[159],"main":[161],"spot":[163],"identified":[164],"binds":[167],"compound":[170],"found":[171],"screening.":[174],"most":[176],"useful":[177],"provided":[180],"neighboring":[183],"secondary":[184],"spots,":[186],"indicating":[187],"regions":[189],"where":[190],"be":[194],"extended":[195],"increase":[197],"its":[198],"affinity.":[199],"To":[200],"quantify":[201],"this":[202],"information,":[203],"we":[204],"calculate":[205],"density":[207,235],"probes":[209],"describes":[213],"at":[217],"each":[218],"point,":[219],"change":[224,246],"correlation":[227],"between":[228],"position":[231],"upon":[236],"extending":[237],"or":[238],"repositioning":[239],"expected":[245]},"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":12},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}