{"id":"https://openalex.org/W2060214544","doi":"https://doi.org/10.1021/ci300010y","title":"Use of 3D Properties to Characterize Beyond Rule-of-5 Property Space for Passive Permeation","display_name":"Use of 3D Properties to Characterize Beyond Rule-of-5 Property Space for Passive Permeation","publication_year":2012,"publication_date":"2012-03-06","ids":{"openalex":"https://openalex.org/W2060214544","doi":"https://doi.org/10.1021/ci300010y","mag":"2060214544","pmid":"https://pubmed.ncbi.nlm.nih.gov/22394163"},"language":"en","primary_location":{"id":"doi:10.1021/ci300010y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300010y","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":"letter","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5006019569","display_name":"Cristiano R. W. Guimar\u00e3es","orcid":"https://orcid.org/0000-0003-4062-9965"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Cristiano R. W. Guimar\u00e3es","raw_affiliation_strings":["Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States"],"affiliations":[{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084705553","display_name":"Alan M. Mathiowetz","orcid":null},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alan M. Mathiowetz","raw_affiliation_strings":["Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States"],"affiliations":[{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019571150","display_name":"Marina Shalaeva","orcid":null},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Marina Shalaeva","raw_affiliation_strings":["Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States"],"affiliations":[{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023588421","display_name":"Gilles H. Goetz","orcid":"https://orcid.org/0000-0001-5316-1586"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gilles Goetz","raw_affiliation_strings":["Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States"],"affiliations":[{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072802372","display_name":"Spiros Liras","orcid":"https://orcid.org/0000-0002-0334-2095"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Spiros Liras","raw_affiliation_strings":["Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States"],"affiliations":[{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point#R#Road, Groton, Connecticut 06340, United States","institution_ids":["https://openalex.org/I180857899"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5006019569"],"corresponding_institution_ids":["https://openalex.org/I180857899"],"apc_list":null,"apc_paid":null,"fwci":5.69446879,"has_fulltext":false,"cited_by_count":114,"citation_normalized_percentile":{"value":0.96620264,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"52","issue":"4","first_page":"882","last_page":"890"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9993000030517578,"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":0.9993000030517578,"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":0.9965999722480774,"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"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9954000115394592,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/permeation","display_name":"Permeation","score":0.675107479095459},{"id":"https://openalex.org/keywords/polar","display_name":"Polar","score":0.5853286981582642},{"id":"https://openalex.org/keywords/polarity","display_name":"Polarity (international relations)","score":0.5730620622634888},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.566616952419281},{"id":"https://openalex.org/keywords/radius-of-gyration","display_name":"Radius of gyration","score":0.5440186858177185},{"id":"https://openalex.org/keywords/polar-surface-area","display_name":"Polar surface area","score":0.5418757200241089},{"id":"https://openalex.org/keywords/acceptor","display_name":"Acceptor","score":0.4696701467037201},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.46414294838905334},{"id":"https://openalex.org/keywords/radius","display_name":"RADIUS","score":0.4339524209499359},{"id":"https://openalex.org/keywords/permeability","display_name":"Permeability (electromagnetism)","score":0.4135090708732605},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4124250113964081},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.4117096960544586},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.41106724739074707},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3910161852836609},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.37533143162727356},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24655002355575562},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.2229348123073578},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.20916521549224854},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1551220715045929},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.14169451594352722},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.07916361093521118}],"concepts":[{"id":"https://openalex.org/C50670333","wikidata":"https://www.wikidata.org/wiki/Q907651","display_name":"Permeation","level":3,"score":0.675107479095459},{"id":"https://openalex.org/C29705727","wikidata":"https://www.wikidata.org/wiki/Q294562","display_name":"Polar","level":2,"score":0.5853286981582642},{"id":"https://openalex.org/C2777361361","wikidata":"https://www.wikidata.org/wiki/Q1112585","display_name":"Polarity (international relations)","level":3,"score":0.5730620622634888},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.566616952419281},{"id":"https://openalex.org/C168568712","wikidata":"https://www.wikidata.org/wiki/Q909999","display_name":"Radius of gyration","level":3,"score":0.5440186858177185},{"id":"https://openalex.org/C207464780","wikidata":"https://www.wikidata.org/wiki/Q7209103","display_name":"Polar surface area","level":3,"score":0.5418757200241089},{"id":"https://openalex.org/C2779892579","wikidata":"https://www.wikidata.org/wiki/Q912138","display_name":"Acceptor","level":2,"score":0.4696701467037201},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.46414294838905334},{"id":"https://openalex.org/C178635117","wikidata":"https://www.wikidata.org/wiki/Q747499","display_name":"RADIUS","level":2,"score":0.4339524209499359},{"id":"https://openalex.org/C120882062","wikidata":"https://www.wikidata.org/wiki/Q28352","display_name":"Permeability (electromagnetism)","level":3,"score":0.4135090708732605},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4124250113964081},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4117096960544586},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.41106724739074707},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3910161852836609},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37533143162727356},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24655002355575562},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.2229348123073578},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.20916521549224854},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1551220715045929},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.14169451594352722},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.07916361093521118},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","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},{"id":"https://openalex.org/C1491633281","wikidata":"https://www.wikidata.org/wiki/Q7868","display_name":"Cell","level":2,"score":0.0},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.0},{"id":"https://openalex.org/C41625074","wikidata":"https://www.wikidata.org/wiki/Q176088","display_name":"Membrane","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002463","descriptor_name":"Cell Membrane Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002463","descriptor_name":"Cell Membrane Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002463","descriptor_name":"Cell Membrane Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004285","descriptor_name":"Dogs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004285","descriptor_name":"Dogs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004285","descriptor_name":"Dogs","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":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055553","descriptor_name":"Prescription Drugs","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055553","descriptor_name":"Prescription Drugs","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055553","descriptor_name":"Prescription Drugs","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D061985","descriptor_name":"Madin Darby Canine Kidney Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D061985","descriptor_name":"Madin Darby Canine Kidney Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D061985","descriptor_name":"Madin Darby Canine Kidney Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci300010y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300010y","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:22394163","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22394163","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1577254788","https://openalex.org/W1644370209","https://openalex.org/W1825053022","https://openalex.org/W1880352874","https://openalex.org/W1964282414","https://openalex.org/W1981598707","https://openalex.org/W1981801952","https://openalex.org/W1986854103","https://openalex.org/W1988137261","https://openalex.org/W2000003322","https://openalex.org/W2015623390","https://openalex.org/W2023866231","https://openalex.org/W2027095884","https://openalex.org/W2027981873","https://openalex.org/W2033495141","https://openalex.org/W2047730466","https://openalex.org/W2054881399","https://openalex.org/W2054884372","https://openalex.org/W2055679693","https://openalex.org/W2067468321","https://openalex.org/W2072631488","https://openalex.org/W2079911811","https://openalex.org/W2090996511","https://openalex.org/W2091400260","https://openalex.org/W2094750196","https://openalex.org/W2100274418","https://openalex.org/W2110070108","https://openalex.org/W2134289054","https://openalex.org/W2135732933","https://openalex.org/W2136359146","https://openalex.org/W2151549810","https://openalex.org/W2188920188","https://openalex.org/W4230962467","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2087572532","https://openalex.org/W1999630798","https://openalex.org/W2052761397","https://openalex.org/W2130541969","https://openalex.org/W2069274215","https://openalex.org/W3016508525","https://openalex.org/W2910661820","https://openalex.org/W2351859943","https://openalex.org/W2085342871","https://openalex.org/W2028971351"],"abstract_inverted_index":{"The":[0,63],"application":[1],"of":[2,6,23,54,58,79],"conformationally":[3],"dependent":[4],"measures":[5],"size":[7,67],"and":[8,30,35,47,68],"polarity":[9],"to":[10,27,44],"characterize":[11],"beyond":[12],"rule-of-5":[13],"(Ro5)":[14],"space":[15],"for":[16,66],"passive":[17,83],"permeation":[18],"was":[19],"investigated.":[20],"Specifically,":[21],"radius":[22],"gyration,":[24],"an":[25],"alternative":[26],"molecular":[28],"weight,":[29],"three-dimensional":[31],"polar":[32],"surface":[33],"area":[34,39],"the":[36,55,72,77],"generalized":[37],"Born/surface":[38],"dehydration":[40],"free":[41],"energy,":[42],"alternatives":[43],"hydrogen-bond":[45],"donor":[46],"acceptor":[48],"counts,":[49],"were":[50],"computed":[51],"on":[52],"models":[53],"permeating":[56],"conformations":[57],"over":[59],"35":[60],"000":[61],"molecules.":[62],"resulting":[64],"guidelines":[65],"polarity,":[69],"described":[70],"by":[71],"3D":[73],"properties,":[74],"should":[75],"aid":[76],"design":[78],"Ro5":[80],"violators":[81],"with":[82],"permeability.":[84]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":12},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":13},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":10},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":10},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2026-02-18T08:19:44.376480","created_date":"2025-10-10T00:00:00"}
