{"id":"https://openalex.org/W2784635559","doi":"https://doi.org/10.1021/acs.jcim.7b00537","title":"Weighted Averaging Scheme and Local Atomic Descriptor for p<i>K</i><sub><i>a</i></sub> Prediction Based on Density Functional Theory","display_name":"Weighted Averaging Scheme and Local Atomic Descriptor for p<i>K</i><sub><i>a</i></sub> Prediction Based on Density Functional Theory","publication_year":2018,"publication_date":"2018-01-22","ids":{"openalex":"https://openalex.org/W2784635559","doi":"https://doi.org/10.1021/acs.jcim.7b00537","mag":"2784635559","pmid":"https://pubmed.ncbi.nlm.nih.gov/29356524"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00537","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00537","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/A5008243948","display_name":"Haoyu S. Yu","orcid":"https://orcid.org/0000-0003-2181-1032"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Haoyu S. Yu","raw_affiliation_strings":["Schr\u00f6dinger, Inc., 120 West 45th St., New York, New York 10036, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St., New York, New York 10036, United States","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101450310","display_name":"Mark A. Watson","orcid":"https://orcid.org/0000-0002-2723-9340"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mark A. Watson","raw_affiliation_strings":["Schr\u00f6dinger, Inc., 120 West 45th St., New York, New York 10036, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St., New York, New York 10036, United States","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020526100","display_name":"Arteum D. Bochevarov","orcid":"https://orcid.org/0000-0002-0376-8432"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Art D. Bochevarov","raw_affiliation_strings":["Schr\u00f6dinger, Inc., 120 West 45th St., New York, New York 10036, United States"],"raw_orcid":"https://orcid.org/0000-0002-0376-8432","affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St., New York, New York 10036, United States","institution_ids":["https://openalex.org/I203455613"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5008243948"],"corresponding_institution_ids":["https://openalex.org/I203455613"],"apc_list":null,"apc_paid":null,"fwci":4.4878,"has_fulltext":false,"cited_by_count":52,"citation_normalized_percentile":{"value":0.9536694,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"58","issue":"2","first_page":"271","last_page":"286"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9987000226974487,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/outlier","display_name":"Outlier","score":0.6051746010780334},{"id":"https://openalex.org/keywords/ambiguity","display_name":"Ambiguity","score":0.5803018808364868},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.554252028465271},{"id":"https://openalex.org/keywords/parametrization","display_name":"Parametrization (atmospheric modeling)","score":0.5076342821121216},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5046852827072144},{"id":"https://openalex.org/keywords/dissociation","display_name":"Dissociation (chemistry)","score":0.4346632957458496},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.37021028995513916},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.33896616101264954},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.317000150680542},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.2224920392036438},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1754331886768341},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.106850266456604}],"concepts":[{"id":"https://openalex.org/C79337645","wikidata":"https://www.wikidata.org/wiki/Q779824","display_name":"Outlier","level":2,"score":0.6051746010780334},{"id":"https://openalex.org/C2780522230","wikidata":"https://www.wikidata.org/wiki/Q1140419","display_name":"Ambiguity","level":2,"score":0.5803018808364868},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.554252028465271},{"id":"https://openalex.org/C202887219","wikidata":"https://www.wikidata.org/wiki/Q3895221","display_name":"Parametrization (atmospheric modeling)","level":3,"score":0.5076342821121216},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5046852827072144},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.4346632957458496},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.37021028995513916},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.33896616101264954},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.317000150680542},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.2224920392036438},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1754331886768341},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.106850266456604},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C74902906","wikidata":"https://www.wikidata.org/wiki/Q1190858","display_name":"Radiative transfer","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","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":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011522","descriptor_name":"Protons","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":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.7b00537","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00537","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:29356524","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29356524","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":63,"referenced_works":["https://openalex.org/W1859116975","https://openalex.org/W1967104195","https://openalex.org/W1975454917","https://openalex.org/W1990724722","https://openalex.org/W1996473395","https://openalex.org/W2000815209","https://openalex.org/W2003655883","https://openalex.org/W2006450060","https://openalex.org/W2014838499","https://openalex.org/W2018443796","https://openalex.org/W2021635711","https://openalex.org/W2021832765","https://openalex.org/W2022694548","https://openalex.org/W2024376582","https://openalex.org/W2027423337","https://openalex.org/W2029413789","https://openalex.org/W2030795020","https://openalex.org/W2033266777","https://openalex.org/W2034203855","https://openalex.org/W2038638444","https://openalex.org/W2041189078","https://openalex.org/W2044701646","https://openalex.org/W2046602648","https://openalex.org/W2049654081","https://openalex.org/W2051381895","https://openalex.org/W2054424021","https://openalex.org/W2059421453","https://openalex.org/W2074474719","https://openalex.org/W2075970098","https://openalex.org/W2078291655","https://openalex.org/W2081396007","https://openalex.org/W2090127354","https://openalex.org/W2090790713","https://openalex.org/W2091823320","https://openalex.org/W2092157292","https://openalex.org/W2095348743","https://openalex.org/W2096729078","https://openalex.org/W2105616783","https://openalex.org/W2113373093","https://openalex.org/W2126881685","https://openalex.org/W2159712022","https://openalex.org/W2205915548","https://openalex.org/W2206358785","https://openalex.org/W2212556086","https://openalex.org/W2214815166","https://openalex.org/W2220825152","https://openalex.org/W2222589778","https://openalex.org/W2286472850","https://openalex.org/W2294213638","https://openalex.org/W2323110965","https://openalex.org/W2330851687","https://openalex.org/W2410722695","https://openalex.org/W2465196018","https://openalex.org/W2532527353","https://openalex.org/W2541404351","https://openalex.org/W2552904983","https://openalex.org/W2730088431","https://openalex.org/W2771732379","https://openalex.org/W2952042756","https://openalex.org/W3100446214","https://openalex.org/W3203061236","https://openalex.org/W4246085118","https://openalex.org/W4248793070"],"related_works":["https://openalex.org/W2153421756","https://openalex.org/W2353179089","https://openalex.org/W4239315977","https://openalex.org/W2077818434","https://openalex.org/W2054489697","https://openalex.org/W2361081803","https://openalex.org/W2614210101","https://openalex.org/W2036241269","https://openalex.org/W2923538289","https://openalex.org/W4250375811"],"abstract_inverted_index":{"prediction":[0],"methods.":[1],"Further":[2],"possible":[3],"improvements":[4],"to":[5,22],"the":[6,9,13],"organization":[7],"of":[8,16,25],"training":[10],"sets":[11],"and":[12],"potential":[14],"application":[15],"our":[17],"new":[18],"local":[19],"atomic":[20],"descriptor":[21],"other":[23],"kinds":[24],"parametrizations":[26],"are":[27],"discussed.":[28]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":10},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":3}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2018-02-02T00:00:00"}