{"id":"https://openalex.org/W3021400221","doi":"https://doi.org/10.1021/acs.jcim.0c00105","title":"Predicting p<i>K</i><sub>a</sub> Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods","display_name":"Predicting p<i>K</i><sub>a</sub> Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods","publication_year":2020,"publication_date":"2020-05-01","ids":{"openalex":"https://openalex.org/W3021400221","doi":"https://doi.org/10.1021/acs.jcim.0c00105","mag":"3021400221","pmid":"https://pubmed.ncbi.nlm.nih.gov/32357002"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00105","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00105","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082329935","display_name":"Peter Hunt","orcid":"https://orcid.org/0000-0003-0380-1893"},"institutions":[{"id":"https://openalex.org/I4210090988","display_name":"Optibrium (United Kingdom)","ror":"https://ror.org/00djq1r46","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210090988"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Peter Hunt","raw_affiliation_strings":["Optibrium Ltd., F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge CB25 9PB, U.K"],"raw_orcid":"https://orcid.org/0000-0003-0380-1893","affiliations":[{"raw_affiliation_string":"Optibrium Ltd., F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge CB25 9PB, U.K","institution_ids":["https://openalex.org/I4210090988"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085528183","display_name":"Layla Hosseini-Gerami","orcid":"https://orcid.org/0000-0003-0948-2387"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Layla Hosseini-Gerami","raw_affiliation_strings":["Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047683416","display_name":"Tomas Chrien","orcid":null},"institutions":[{"id":"https://openalex.org/I4210090988","display_name":"Optibrium (United Kingdom)","ror":"https://ror.org/00djq1r46","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210090988"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Tomas Chrien","raw_affiliation_strings":["Optibrium Ltd., F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge CB25 9PB, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Optibrium Ltd., F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge CB25 9PB, U.K","institution_ids":["https://openalex.org/I4210090988"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006580790","display_name":"Jeffrey Plante","orcid":"https://orcid.org/0000-0001-6606-1920"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jeffrey Plante","raw_affiliation_strings":["Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PS, U.K"],"raw_orcid":"https://orcid.org/0000-0001-6606-1920","affiliations":[{"raw_affiliation_string":"Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PS, U.K","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058534910","display_name":"David J. Ponting","orcid":"https://orcid.org/0000-0001-6840-2629"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"David J. Ponting","raw_affiliation_strings":["Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PS, U.K"],"raw_orcid":"https://orcid.org/0000-0001-6840-2629","affiliations":[{"raw_affiliation_string":"Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PS, U.K","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044158268","display_name":"Matthew Segall","orcid":"https://orcid.org/0000-0002-2105-6535"},"institutions":[{"id":"https://openalex.org/I4210090988","display_name":"Optibrium (United Kingdom)","ror":"https://ror.org/00djq1r46","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210090988"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Matthew Segall","raw_affiliation_strings":["Optibrium Ltd., F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge CB25 9PB, U.K"],"raw_orcid":"https://orcid.org/0000-0002-2105-6535","affiliations":[{"raw_affiliation_string":"Optibrium Ltd., F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge CB25 9PB, U.K","institution_ids":["https://openalex.org/I4210090988"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5082329935"],"corresponding_institution_ids":["https://openalex.org/I4210090988"],"apc_list":null,"apc_paid":null,"fwci":3.0346,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.92978957,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"60","issue":"6","first_page":"2989","last_page":"2997"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9972000122070312,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.5409269332885742},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5312027335166931},{"id":"https://openalex.org/keywords/dissociation","display_name":"Dissociation (chemistry)","score":0.5294620394706726},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.504883348941803},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.503065288066864},{"id":"https://openalex.org/keywords/dissociation-constant","display_name":"Dissociation constant","score":0.49032285809516907},{"id":"https://openalex.org/keywords/root-mean-square","display_name":"Root mean square","score":0.48149001598358154},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4316674768924713},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.39906150102615356},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.38009315729141235},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.3418809175491333},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3350350856781006},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.32610124349594116},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3248337209224701},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2954583764076233},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2679106593132019},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.22179529070854187},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.1748749315738678}],"concepts":[{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.5409269332885742},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5312027335166931},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.5294620394706726},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.504883348941803},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.503065288066864},{"id":"https://openalex.org/C74998103","wikidata":"https://www.wikidata.org/wiki/Q898254","display_name":"Dissociation constant","level":3,"score":0.49032285809516907},{"id":"https://openalex.org/C71907059","wikidata":"https://www.wikidata.org/wiki/Q223323","display_name":"Root mean square","level":2,"score":0.48149001598358154},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4316674768924713},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.39906150102615356},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.38009315729141235},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3418809175491333},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3350350856781006},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.32610124349594116},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3248337209224701},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2954583764076233},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2679106593132019},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.22179529070854187},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1748749315738678},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c00105","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00105","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:32357002","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32357002","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W620132579","https://openalex.org/W2011201847","https://openalex.org/W2022694548","https://openalex.org/W2024044281","https://openalex.org/W2026756330","https://openalex.org/W2027423337","https://openalex.org/W2042678771","https://openalex.org/W2047245810","https://openalex.org/W2049643865","https://openalex.org/W2062571983","https://openalex.org/W2065867649","https://openalex.org/W2075970098","https://openalex.org/W2078374001","https://openalex.org/W2096541451","https://openalex.org/W2103337999","https://openalex.org/W2118689184","https://openalex.org/W2126881685","https://openalex.org/W2151255437","https://openalex.org/W2152420636","https://openalex.org/W2187089797","https://openalex.org/W2327770355","https://openalex.org/W2547611602","https://openalex.org/W2884534695","https://openalex.org/W2886213433","https://openalex.org/W2886715180","https://openalex.org/W2888135782","https://openalex.org/W2888293530","https://openalex.org/W2895361356","https://openalex.org/W2896864964","https://openalex.org/W2911964244","https://openalex.org/W3151180121","https://openalex.org/W4251512373"],"related_works":["https://openalex.org/W1993760827","https://openalex.org/W2741336069","https://openalex.org/W3136335663","https://openalex.org/W2010693641","https://openalex.org/W2326628786","https://openalex.org/W2371588535","https://openalex.org/W2084467472","https://openalex.org/W2088987841","https://openalex.org/W2207205946","https://openalex.org/W2084608148"],"abstract_inverted_index":{"prediction":[0],"methods":[1],"(SAMPL6)":[2],"and":[3,36],"the":[4],"second":[5],"covering":[6],"known":[7],"drugs":[8],"containing":[9],"basic":[10],"functionalities.":[11],"Both":[12],"sets":[13],"were":[14],"predicted":[15],"with":[16],"excellent":[17],"accuracy":[18],"(root-mean-square":[19],"errors":[20],"of":[21,34],"0.7-1.0":[22],"log":[23],"units),":[24],"comparable":[25],"to":[26],"other":[27],"methodologies":[28],"using":[29],"a":[30],"much":[31],"higher":[32],"level":[33],"theory":[35],"computational":[37],"cost.":[38]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":1}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}