{"id":"https://openalex.org/W4399259459","doi":"https://doi.org/10.1021/acs.jcim.4c00453","title":"bbSelect \u2013 An Open-Source Tool for Performing a 3D Pharmacophore-Driven Diverse Selection of R-Groups","display_name":"bbSelect \u2013 An Open-Source Tool for Performing a 3D Pharmacophore-Driven Diverse Selection of R-Groups","publication_year":2024,"publication_date":"2024-06-01","ids":{"openalex":"https://openalex.org/W4399259459","doi":"https://doi.org/10.1021/acs.jcim.4c00453","pmid":"https://pubmed.ncbi.nlm.nih.gov/38822782"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00453","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00453","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://strathprints.strath.ac.uk/89522/1/Rianjongdee-etal-JCIM-2024-bbSelect-an-open-source-tool-for-performing-a-3D-pharmacophore-driven-diverse-selection-of-R-groups.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5037746023","display_name":"Francesco Rianjongdee","orcid":"https://orcid.org/0000-0003-4432-3007"},"institutions":[{"id":"https://openalex.org/I2800110054","display_name":"Age UK","ror":"https://ror.org/050x9d346","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I2800110054"]},{"id":"https://openalex.org/I3024743231","display_name":"North Hertfordshire College","ror":"https://ror.org/016jkmz48","country_code":"GB","type":"education","lineage":["https://openalex.org/I3024743231"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Francesco Rianjongdee","raw_affiliation_strings":["GSK Medicines Research Centre, Stevenage, Hertfordshire SG1 2NY, U.K"],"affiliations":[{"raw_affiliation_string":"GSK Medicines Research Centre, Stevenage, Hertfordshire SG1 2NY, U.K","institution_ids":["https://openalex.org/I3024743231","https://openalex.org/I2800110054"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069304320","display_name":"David Scott Palmer","orcid":"https://orcid.org/0000-0003-4356-9144"},"institutions":[{"id":"https://openalex.org/I181647926","display_name":"University of Strathclyde","ror":"https://ror.org/00n3w3b69","country_code":"GB","type":"education","lineage":["https://openalex.org/I181647926"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David Palmer","raw_affiliation_strings":["Department for Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G1 1XL, U.K"],"affiliations":[{"raw_affiliation_string":"Department for Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G1 1XL, U.K","institution_ids":["https://openalex.org/I181647926"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079075074","display_name":"Stephen D. Pickett","orcid":"https://orcid.org/0000-0002-0958-9830"},"institutions":[{"id":"https://openalex.org/I2800110054","display_name":"Age UK","ror":"https://ror.org/050x9d346","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I2800110054"]},{"id":"https://openalex.org/I3024743231","display_name":"North Hertfordshire College","ror":"https://ror.org/016jkmz48","country_code":"GB","type":"education","lineage":["https://openalex.org/I3024743231"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stephen D. Pickett","raw_affiliation_strings":["GSK Medicines Research Centre, Stevenage, Hertfordshire SG1 2NY, U.K"],"affiliations":[{"raw_affiliation_string":"GSK Medicines Research Centre, Stevenage, Hertfordshire SG1 2NY, U.K","institution_ids":["https://openalex.org/I3024743231","https://openalex.org/I2800110054"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032112911","display_name":"P\u00e9ter Pog\u00e1ny","orcid":"https://orcid.org/0000-0003-3536-0746"},"institutions":[{"id":"https://openalex.org/I2800110054","display_name":"Age UK","ror":"https://ror.org/050x9d346","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I2800110054"]},{"id":"https://openalex.org/I3024743231","display_name":"North Hertfordshire College","ror":"https://ror.org/016jkmz48","country_code":"GB","type":"education","lineage":["https://openalex.org/I3024743231"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Peter Pog\u00e1ny","raw_affiliation_strings":["GSK Medicines Research Centre, Stevenage, Hertfordshire SG1 2NY, U.K"],"affiliations":[{"raw_affiliation_string":"GSK Medicines Research Centre, Stevenage, Hertfordshire SG1 2NY, U.K","institution_ids":["https://openalex.org/I3024743231","https://openalex.org/I2800110054"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049255140","display_name":"Nicholas C. O. Tomkinson","orcid":"https://orcid.org/0000-0002-5509-0133"},"institutions":[{"id":"https://openalex.org/I181647926","display_name":"University of Strathclyde","ror":"https://ror.org/00n3w3b69","country_code":"GB","type":"education","lineage":["https://openalex.org/I181647926"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Nicholas C. O. Tomkinson","raw_affiliation_strings":["Department for Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G1 1XL, U.K"],"affiliations":[{"raw_affiliation_string":"Department for Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G1 1XL, U.K","institution_ids":["https://openalex.org/I181647926"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045116564","display_name":"Darren V. S. Green","orcid":"https://orcid.org/0000-0001-9063-2754"},"institutions":[{"id":"https://openalex.org/I2800110054","display_name":"Age UK","ror":"https://ror.org/050x9d346","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I2800110054"]},{"id":"https://openalex.org/I3024743231","display_name":"North Hertfordshire College","ror":"https://ror.org/016jkmz48","country_code":"GB","type":"education","lineage":["https://openalex.org/I3024743231"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Darren V. S. Green","raw_affiliation_strings":["GSK Medicines Research Centre, Stevenage, Hertfordshire SG1 2NY, U.K"],"affiliations":[{"raw_affiliation_string":"GSK Medicines Research Centre, Stevenage, Hertfordshire SG1 2NY, U.K","institution_ids":["https://openalex.org/I3024743231","https://openalex.org/I2800110054"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5037746023"],"corresponding_institution_ids":["https://openalex.org/I2800110054","https://openalex.org/I3024743231"],"apc_list":null,"apc_paid":null,"fwci":0.7155,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.71651487,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"64","issue":"12","first_page":"4687","last_page":"4699"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987999796867371,"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":0.9987999796867371,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9957000017166138,"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/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.9653052091598511},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6955899000167847},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6171379685401917},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5850691795349121},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.5411692261695862},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.4939315915107727},{"id":"https://openalex.org/keywords/feature-selection","display_name":"Feature selection","score":0.4812162220478058},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.47495222091674805},{"id":"https://openalex.org/keywords/open-source","display_name":"Open source","score":0.45969855785369873},{"id":"https://openalex.org/keywords/feature-vector","display_name":"Feature vector","score":0.45802339911460876},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4323098361492157},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4064788520336151},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.39531201124191284},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3858416676521301},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.36607062816619873},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.32315123081207275},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.22486761212348938},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1546890139579773},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.12003615498542786},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.10683935880661011}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9653052091598511},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6955899000167847},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6171379685401917},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5850691795349121},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.5411692261695862},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.4939315915107727},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.4812162220478058},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.47495222091674805},{"id":"https://openalex.org/C3018397939","wikidata":"https://www.wikidata.org/wiki/Q3644502","display_name":"Open source","level":3,"score":0.45969855785369873},{"id":"https://openalex.org/C83665646","wikidata":"https://www.wikidata.org/wiki/Q42139305","display_name":"Feature vector","level":2,"score":0.45802339911460876},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4323098361492157},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4064788520336151},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.39531201124191284},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3858416676521301},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.36607062816619873},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.32315123081207275},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.22486761212348938},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1546890139579773},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.12003615498542786},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.10683935880661011},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000092165","descriptor_name":"Pharmacophore","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000092165","descriptor_name":"Pharmacophore","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000092165","descriptor_name":"Pharmacophore","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":"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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","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":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":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.4c00453","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00453","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:38822782","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38822782","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:strathprints.strath.ac.uk:89522","is_oa":true,"landing_page_url":"https://strathprints.strath.ac.uk/view/author/837999.html>","pdf_url":"https://strathprints.strath.ac.uk/89522/1/Rianjongdee-etal-JCIM-2024-bbSelect-an-open-source-tool-for-performing-a-3D-pharmacophore-driven-diverse-selection-of-R-groups.pdf","source":{"id":"https://openalex.org/S4306402226","display_name":"Strathprints: The University of Strathclyde institutional repository (University of Strathclyde)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I181647926","host_organization_name":"University of Strathclyde","host_organization_lineage":["https://openalex.org/I181647926"],"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":"PeerReviewed"}],"best_oa_location":{"id":"pmh:oai:strathprints.strath.ac.uk:89522","is_oa":true,"landing_page_url":"https://strathprints.strath.ac.uk/view/author/837999.html>","pdf_url":"https://strathprints.strath.ac.uk/89522/1/Rianjongdee-etal-JCIM-2024-bbSelect-an-open-source-tool-for-performing-a-3D-pharmacophore-driven-diverse-selection-of-R-groups.pdf","source":{"id":"https://openalex.org/S4306402226","display_name":"Strathprints: The University of Strathclyde institutional repository (University of Strathclyde)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I181647926","host_organization_name":"University of Strathclyde","host_organization_lineage":["https://openalex.org/I181647926"],"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":"PeerReviewed"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4998396177","display_name":null,"funder_award_id":"EP/S035990/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5734723116","display_name":"Accelerated Discovery and Development of New Medicines: Prosperity Partnership for a Healthier Nation","funder_award_id":"EP/S035990/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320307773","display_name":"GlaxoSmithKline","ror":"https://ror.org/01xsqw823"},{"id":"https://openalex.org/F4320310234","display_name":"University of Strathclyde","ror":"https://ror.org/00n3w3b69"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4399259459.pdf"},"referenced_works_count":45,"referenced_works":["https://openalex.org/W65738273","https://openalex.org/W1500036797","https://openalex.org/W1597224949","https://openalex.org/W1967436230","https://openalex.org/W1979453000","https://openalex.org/W1984994707","https://openalex.org/W1990872037","https://openalex.org/W1999491936","https://openalex.org/W2011843431","https://openalex.org/W2015790207","https://openalex.org/W2016575780","https://openalex.org/W2017254234","https://openalex.org/W2031726132","https://openalex.org/W2033495664","https://openalex.org/W2034549041","https://openalex.org/W2039709045","https://openalex.org/W2046344452","https://openalex.org/W2047710091","https://openalex.org/W2055888446","https://openalex.org/W2066580628","https://openalex.org/W2078374001","https://openalex.org/W2090431249","https://openalex.org/W2091589454","https://openalex.org/W2113364934","https://openalex.org/W2121451691","https://openalex.org/W2156121510","https://openalex.org/W2244785476","https://openalex.org/W2319060767","https://openalex.org/W2482550502","https://openalex.org/W2761273232","https://openalex.org/W2940819419","https://openalex.org/W2948831670","https://openalex.org/W2949435151","https://openalex.org/W2950171690","https://openalex.org/W2950235751","https://openalex.org/W3006781192","https://openalex.org/W3011894284","https://openalex.org/W3106065498","https://openalex.org/W3163573485","https://openalex.org/W4206938161","https://openalex.org/W4225266560","https://openalex.org/W4233721467","https://openalex.org/W4309884249","https://openalex.org/W4367049415","https://openalex.org/W4391429053"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W2055137136","https://openalex.org/W3041915240","https://openalex.org/W2077097504","https://openalex.org/W2586171341","https://openalex.org/W2167386965"],"abstract_inverted_index":{"The":[0],"design":[1],"of":[2,34,45,69,79,96,104,116,124,127,135],"compounds":[3],"during":[4],"hit-to-lead":[5,164],"often":[6],"seeks":[7],"to":[8,16,27,30,65,83,90,109,144,147,161],"explore":[9],"a":[10,13,35,39,42,77,85,91,125,154],"vector":[11,40],"from":[12,76],"core":[14],"scaffold":[15],"form":[17],"additional":[18],"interactions":[19],"with":[20,41,121],"the":[21,32,67,102,128,133,157],"target":[22],"protein.":[23],"A":[24],"rational":[25],"approach":[26],"this":[28],"is":[29],"probe":[31],"region":[33],"protein":[36],"accessed":[37],"by":[38],"systematic":[43,88],"placement":[44,119],"pharmacophore":[46,70,117],"features":[47,71],"in":[48,72,106],"3D,":[49],"particularly":[50],"when":[51],"bound":[52],"structures":[53],"are":[54],"not":[55],"available.":[56],"Herein,":[57],"we":[58],"present":[59],"bbSelect,":[60],"an":[61],"open-source":[62],"tool":[63,155],"built":[64],"map":[66],"placements":[68],"3D":[73],"Euclidean":[74],"space":[75],"library":[78],"R-groups,":[80],"employing":[81],"partitioning":[82],"drive":[84],"diverse":[86,111],"and":[87,131,142,149],"selection":[89,122],"user-defined":[92],"size.":[93],"An":[94],"evaluation":[95],"bbSelect":[97,105,138],"against":[98],"established":[99],"methods":[100],"exemplified":[101],"superiority":[103],"its":[107],"ability":[108],"perform":[110],"selections,":[112],"achieving":[113],"high":[114],"levels":[115],"feature":[118],"coverage":[120],"sizes":[123],"fraction":[126],"total":[129],"set":[130],"without":[132],"introduction":[134],"excess":[136],"complexity.":[137],"also":[139],"reports":[140],"visualizations":[141],"rationale":[143],"enable":[145],"users":[146],"understand":[148],"interrogate":[150],"results.":[151],"This":[152],"provides":[153],"for":[156],"drug":[158],"discovery":[159],"community":[160],"guide":[162],"their":[163],"activities.":[165]},"counts_by_year":[{"year":2025,"cited_by_count":2}],"updated_date":"2026-04-05T17:49:38.594831","created_date":"2025-10-10T00:00:00"}
