{"id":"https://openalex.org/W2133920756","doi":"https://doi.org/10.1186/1758-2946-4-31","title":"Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines","display_name":"Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines","publication_year":2012,"publication_date":"2012-11-27","ids":{"openalex":"https://openalex.org/W2133920756","doi":"https://doi.org/10.1186/1758-2946-4-31","mag":"2133920756","pmid":"https://pubmed.ncbi.nlm.nih.gov/23181938"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-4-31","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-4-31","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-4-31","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-4-31","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101865361","display_name":"Mingyun Shen","orcid":"https://orcid.org/0009-0009-0758-0005"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mingyun Shen","raw_affiliation_strings":["Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China. junmei.wang@utsouthwestern.edu","Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China. junmei.wang@utsouthwestern.edu","institution_ids":["https://openalex.org/I3923682"]},{"raw_affiliation_string":"Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042084472","display_name":"Sheng Tian","orcid":"https://orcid.org/0000-0003-4767-6262"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Sheng Tian","raw_affiliation_strings":["Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035944985","display_name":"Youyong Li","orcid":"https://orcid.org/0000-0002-5248-2756"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Youyong Li","raw_affiliation_strings":["Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026710633","display_name":"Qian Li","orcid":"https://orcid.org/0000-0001-5806-6609"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qian Li","raw_affiliation_strings":["College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103940920","display_name":"Xiaojie Xu","orcid":null},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaojie Xu","raw_affiliation_strings":["College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100643054","display_name":"Junmei Wang","orcid":"https://orcid.org/0000-0002-9607-8229"},"institutions":[{"id":"https://openalex.org/I867280407","display_name":"The University of Texas Southwestern Medical Center","ror":"https://ror.org/05byvp690","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I867280407"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Junmei Wang","raw_affiliation_strings":["Department of Biochemistry, The University of Texas Southwestern Medical Center, 5323 Harry Hines Blvd, Dallas, TX, 75390, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, The University of Texas Southwestern Medical Center, 5323 Harry Hines Blvd, Dallas, TX, 75390, USA","institution_ids":["https://openalex.org/I867280407"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["College of Pharmaceutical Sciences, Soochow University, Suzhou, Jiangsu, 215123, China","Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences, Soochow University, Suzhou, Jiangsu, 215123, China","institution_ids":["https://openalex.org/I3923682"]},{"raw_affiliation_string":"Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, China","institution_ids":["https://openalex.org/I3923682"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5028525523","https://openalex.org/A5100643054"],"corresponding_institution_ids":["https://openalex.org/I3923682","https://openalex.org/I867280407"],"apc_list":{"value":2190,"currency":"USD","value_usd":2190},"apc_paid":{"value":2190,"currency":"USD","value_usd":2190},"fwci":4.8547,"has_fulltext":true,"cited_by_count":84,"citation_normalized_percentile":{"value":0.95630777,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"4","issue":"1","first_page":"31","last_page":"31"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9521999955177307,"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":0.9521999955177307,"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.007799999788403511,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12254","display_name":"Machine Learning in Bioinformatics","score":0.004000000189989805,"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/drug","display_name":"Drug","score":0.688539981842041},{"id":"https://openalex.org/keywords/traditional-medicine","display_name":"Traditional medicine","score":0.549855649471283},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.5374869108200073},{"id":"https://openalex.org/keywords/natural","display_name":"Natural (archaeology)","score":0.4854920208454132},{"id":"https://openalex.org/keywords/traditional-chinese-medicine","display_name":"Traditional Chinese medicine","score":0.477723091840744},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3711361885070801},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.3452809751033783},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3432166278362274},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3317520320415497},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.2951222062110901},{"id":"https://openalex.org/keywords/alternative-medicine","display_name":"Alternative medicine","score":0.24988725781440735},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08471828699111938}],"concepts":[{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.688539981842041},{"id":"https://openalex.org/C556039675","wikidata":"https://www.wikidata.org/wiki/Q771035","display_name":"Traditional medicine","level":1,"score":0.549855649471283},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.5374869108200073},{"id":"https://openalex.org/C2776608160","wikidata":"https://www.wikidata.org/wiki/Q4785462","display_name":"Natural (archaeology)","level":2,"score":0.4854920208454132},{"id":"https://openalex.org/C188947578","wikidata":"https://www.wikidata.org/wiki/Q200253","display_name":"Traditional Chinese medicine","level":3,"score":0.477723091840744},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3711361885070801},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3452809751033783},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3432166278362274},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3317520320415497},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.2951222062110901},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.24988725781440735},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08471828699111938},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","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},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/1758-2946-4-31","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-4-31","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-4-31","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:23181938","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23181938","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:eb6ac02b37904d7ea81342b81479434f","is_oa":false,"landing_page_url":"https://doaj.org/article/eb6ac02b37904d7ea81342b81479434f","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 4, Iss 1, p 31 (2012)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:2544139","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3538521","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-4-31","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-4-31","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-4-31","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Reduced inequalities","score":0.6200000047683716,"id":"https://metadata.un.org/sdg/10"}],"awards":[{"id":"https://openalex.org/G2996495642","display_name":null,"funder_award_id":"20973121","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3031540796","display_name":null,"funder_award_id":"R21 GM097617","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G3643217661","display_name":null,"funder_award_id":"R21GM097617","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G470071733","display_name":null,"funder_award_id":"2012CB932600","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6978542633","display_name":"\u86cb\u767d\u8d28\u7ed3\u6784\u57df\u4ecb\u5bfc\u7684\u86cb\u767d-\u86cb\u767d\u76f8\u4e92\u4f5c\u7528\u7f51\u7edc\u7684\u7814\u7a76","funder_award_id":"21173156","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8205281485","display_name":null,"funder_award_id":"2012CB932600","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320327518","display_name":"Priority Academic Program Development of Jiangsu Higher Education Institutions","ror":null},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2133920756.pdf","grobid_xml":"https://content.openalex.org/works/W2133920756.grobid-xml"},"referenced_works_count":45,"referenced_works":["https://openalex.org/W1574994167","https://openalex.org/W1608885177","https://openalex.org/W1645427546","https://openalex.org/W1982391785","https://openalex.org/W1984017257","https://openalex.org/W1993605104","https://openalex.org/W2000837423","https://openalex.org/W2003076573","https://openalex.org/W2003932717","https://openalex.org/W2007365648","https://openalex.org/W2010595835","https://openalex.org/W2011550183","https://openalex.org/W2012704983","https://openalex.org/W2032965836","https://openalex.org/W2034946707","https://openalex.org/W2046564413","https://openalex.org/W2052907531","https://openalex.org/W2060531713","https://openalex.org/W2064885619","https://openalex.org/W2094836090","https://openalex.org/W2111581388","https://openalex.org/W2116296021","https://openalex.org/W2120474415","https://openalex.org/W2123863721","https://openalex.org/W2124470932","https://openalex.org/W2126662293","https://openalex.org/W2133707654","https://openalex.org/W2135732933","https://openalex.org/W2141474275","https://openalex.org/W2146907709","https://openalex.org/W2147421370","https://openalex.org/W2152681556","https://openalex.org/W2159469951","https://openalex.org/W2163305701","https://openalex.org/W2164008320","https://openalex.org/W2167061733","https://openalex.org/W2168052206","https://openalex.org/W2168775915","https://openalex.org/W2217436801","https://openalex.org/W2220807183","https://openalex.org/W2473004715","https://openalex.org/W3145073302","https://openalex.org/W3150060628","https://openalex.org/W3150851337","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W4206379684","https://openalex.org/W4283262748","https://openalex.org/W2582753012","https://openalex.org/W2366105490","https://openalex.org/W2580680567","https://openalex.org/W4285170202","https://openalex.org/W4300101497","https://openalex.org/W114270996","https://openalex.org/W4249200654","https://openalex.org/W2396656278"],"abstract_inverted_index":{"BACKGROUND:":[0],"In":[1],"this":[2],"work,":[3],"we":[4],"analyzed":[5],"and":[6,37,62,73,96,115,133,161,186,259],"compared":[7],"the":[8,51,90,105,109,125,145,164,191,201,212,216,247],"distribution":[9,106,146],"profiles":[10,107,147],"of":[11,15,50,93,108,127,148,166,215,219],"a":[12,204,232],"wide":[13],"variety":[14],"molecular":[16,65,100,128,168,177,223],"properties":[17,112,151],"for":[18,113,152,159],"three":[19,91,217],"compound":[20],"classes:":[21],"drug-like":[22,132,185,266],"compounds":[23,31,39,58,220,254,267,272],"in":[24,32,40,59,239,255,268,273],"MDL":[25],"Drug":[26],"Data":[27],"Report":[28],"(MDDR),":[29],"non-drug-like":[30,134,187,271],"Available":[33],"Chemical":[34],"Directory":[35],"(ACD),":[36],"natural":[38,253],"Traditional":[41],"Chinese":[42],"Medicine":[43],"Compound":[44],"Database":[45],"(TCMCD).":[46],"RESULTS:":[47],"The":[48],"comparison":[49],"property":[52,169,178],"distributions":[53,102,214,263],"suggests":[54],"that,":[55],"when":[56,89],"all":[57],"MDDR,":[60],"ACD":[61,74,116],"TCMCD":[63,79,97,153,240,256],"with":[64,98,190,221],"weight":[66,101,129,224],"lower":[67],"than":[68,86,236,264],"600":[69],"were":[70,103,241],"used,":[71],"MDDR":[72,85,95,114,160,269],"are":[75,154],"substantially":[76],"different":[77,156,258],"while":[78],"is":[80,130],"much":[81],"more":[82,235,261],"similar":[83,99,222],"to":[84,182,209,243],"ACD.":[87,162,274],"However,":[88],"subsets":[92],"ACD,":[94],"examined,":[104],"representative":[110],"physicochemical":[111,150],"do":[117],"not":[118],"differ":[119],"significantly":[120],"anymore,":[121],"suggesting":[122],"that":[123,252],"after":[124],"dependence":[126],"removed":[131],"molecules":[135,238],"cannot":[136],"be":[137,244],"effectively":[138],"distinguished":[139],"by":[140],"simple":[141],"property-based":[142],"filters;":[143],"however,":[144],"several":[149],"obviously":[155],"from":[157],"those":[158],"Then,":[163],"performance":[165,181],"each":[167],"on":[170],"predicting":[171],"drug-likeness":[172,233],"was":[173,207,229],"evaluated.":[174],"No":[175],"single":[176],"shows":[179],"good":[180],"discriminate":[183],"between":[184],"molecules.":[188],"Compared":[189],"other":[192],"descriptors,":[193],"fractional":[194],"negative":[195],"accessible":[196],"surface":[197],"area":[198],"(FASA-)":[199],"performs":[200],"best.":[202],"Finally,":[203],"PCA-based":[205],"scheme":[206],"used":[208,230],"visually":[210],"characterize":[211],"spatial":[213],"classes":[218],"distributions.":[225],"CONCLUSION:":[226],"If":[227],"FASA-":[228],"as":[231],"filter,":[234],"80%":[237],"predicted":[242],"drug-like.":[245],"Moreover,":[246],"principal":[248],"component":[249],"plots":[250],"show":[251],"have":[257],"even":[260],"diverse":[262],"either":[265],"or":[270]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":10},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":11},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":7},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":4}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}