{"id":"https://openalex.org/W2060757367","doi":"https://doi.org/10.1007/s10822-011-9435-z","title":"Assessing the lipophilicity of fragments and early hits","display_name":"Assessing the lipophilicity of fragments and early hits","publication_year":2011,"publication_date":"2011-05-25","ids":{"openalex":"https://openalex.org/W2060757367","doi":"https://doi.org/10.1007/s10822-011-9435-z","mag":"2060757367","pmid":"https://pubmed.ncbi.nlm.nih.gov/21614595"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-011-9435-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-011-9435-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","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/A5072527633","display_name":"Paul N. Mortenson","orcid":"https://orcid.org/0000-0002-3583-3163"},"institutions":[{"id":"https://openalex.org/I4210092285","display_name":"Mission Therapeutics (United Kingdom)","ror":"https://ror.org/00n6b3s33","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210092285"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Paul N. Mortenson","raw_affiliation_strings":["Astex Therapeutics, 436 Cambridge Science Park, Milton Road, Cambridge, CB4 0QA, England, UK. p.mortenson@astex-therapeutics.com","Astex Therapeutics, Cambridge, England, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Astex Therapeutics, 436 Cambridge Science Park, Milton Road, Cambridge, CB4 0QA, England, UK. p.mortenson@astex-therapeutics.com","institution_ids":["https://openalex.org/I4210092285"]},{"raw_affiliation_string":"Astex Therapeutics, Cambridge, England, UK","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087508864","display_name":"Christopher W. Murray","orcid":"https://orcid.org/0000-0003-3733-0700"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Christopher W. Murray","raw_affiliation_strings":["Astex Therapeutics, 436 Cambridge Science Park, Milton Road, Cambridge, CB4 0QA, England, UK","Astex Therapeutics, Cambridge, England, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Astex Therapeutics, 436 Cambridge Science Park, Milton Road, Cambridge, CB4 0QA, England, UK","institution_ids":[]},{"raw_affiliation_string":"Astex Therapeutics, Cambridge, England, UK","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5072527633"],"corresponding_institution_ids":["https://openalex.org/I4210092285"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":10.7667,"has_fulltext":false,"cited_by_count":108,"citation_normalized_percentile":{"value":0.98876322,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"25","issue":"7","first_page":"663","last_page":"667"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9897000193595886,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.954200029373169,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/lipophilicity","display_name":"Lipophilicity","score":0.9731404781341553},{"id":"https://openalex.org/keywords/ligand-efficiency","display_name":"Ligand efficiency","score":0.7302547097206116},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5992728471755981},{"id":"https://openalex.org/keywords/potency","display_name":"Potency","score":0.5476832985877991},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.5450423955917358},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4990651607513428},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.4972889721393585},{"id":"https://openalex.org/keywords/key","display_name":"Key (lock)","score":0.4334530532360077},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4078066349029541},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3628040552139282},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3562001585960388},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.33298617601394653},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.2745105028152466},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.2724175453186035},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.17366808652877808},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.13395750522613525},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.09852126240730286},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.0932898223400116},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.08518335223197937}],"concepts":[{"id":"https://openalex.org/C201399114","wikidata":"https://www.wikidata.org/wiki/Q898401","display_name":"Lipophilicity","level":2,"score":0.9731404781341553},{"id":"https://openalex.org/C204171352","wikidata":"https://www.wikidata.org/wiki/Q6545861","display_name":"Ligand efficiency","level":4,"score":0.7302547097206116},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5992728471755981},{"id":"https://openalex.org/C57992300","wikidata":"https://www.wikidata.org/wiki/Q2066956","display_name":"Potency","level":3,"score":0.5476832985877991},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.5450423955917358},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4990651607513428},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.4972889721393585},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.4334530532360077},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4078066349029541},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3628040552139282},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3562001585960388},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.33298617601394653},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2745105028152466},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.2724175453186035},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.17366808652877808},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13395750522613525},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.09852126240730286},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0932898223400116},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08518335223197937},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","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}],"mesh":[{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","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":"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":"D008055","descriptor_name":"Lipids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008055","descriptor_name":"Lipids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008055","descriptor_name":"Lipids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-011-9435-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-011-9435-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:21614595","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21614595","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.699999988079071,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320314605","display_name":"Astex Pharmaceuticals","ror":"https://ror.org/05fx1fs38"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":16,"referenced_works":["https://openalex.org/W1978009405","https://openalex.org/W1990520277","https://openalex.org/W1998700502","https://openalex.org/W2008312146","https://openalex.org/W2008525757","https://openalex.org/W2024868635","https://openalex.org/W2032353075","https://openalex.org/W2041767096","https://openalex.org/W2054790479","https://openalex.org/W2058548484","https://openalex.org/W2062458432","https://openalex.org/W2069247261","https://openalex.org/W2089656772","https://openalex.org/W2127073449","https://openalex.org/W2299973047","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2142489411","https://openalex.org/W1991703972","https://openalex.org/W2060757367","https://openalex.org/W2414693816","https://openalex.org/W2015782150","https://openalex.org/W3027281948","https://openalex.org/W2140011931","https://openalex.org/W2106553661","https://openalex.org/W2903879755","https://openalex.org/W2106488214"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":16},{"year":2015,"cited_by_count":11},{"year":2014,"cited_by_count":12},{"year":2013,"cited_by_count":11},{"year":2012,"cited_by_count":8}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}
