{"id":"https://openalex.org/W2889044204","doi":"https://doi.org/10.1021/acs.jcim.8b00370","title":"An Orbital-Overlap Complement to Ligand and Binding Site Electrostatic Potential Maps","display_name":"An Orbital-Overlap Complement to Ligand and Binding Site Electrostatic Potential Maps","publication_year":2018,"publication_date":"2018-08-30","ids":{"openalex":"https://openalex.org/W2889044204","doi":"https://doi.org/10.1021/acs.jcim.8b00370","mag":"2889044204","pmid":"https://pubmed.ncbi.nlm.nih.gov/30160959"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00370","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00370","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/A5040401604","display_name":"Arshad Mehmood","orcid":"https://orcid.org/0000-0001-7819-3648"},"institutions":[{"id":"https://openalex.org/I128956969","display_name":"Texas Christian University","ror":"https://ror.org/054b0b564","country_code":"US","type":"education","lineage":["https://openalex.org/I128956969"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Arshad Mehmood","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Texas Christian University, 2800 South University Drive, Fort Worth, Texas 76129, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Texas Christian University, 2800 South University Drive, Fort Worth, Texas 76129, United States","institution_ids":["https://openalex.org/I128956969"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048433413","display_name":"Stephanie I. Jones","orcid":null},"institutions":[{"id":"https://openalex.org/I128956969","display_name":"Texas Christian University","ror":"https://ror.org/054b0b564","country_code":"US","type":"education","lineage":["https://openalex.org/I128956969"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stephanie I. Jones","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Texas Christian University, 2800 South University Drive, Fort Worth, Texas 76129, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Texas Christian University, 2800 South University Drive, Fort Worth, Texas 76129, United States","institution_ids":["https://openalex.org/I128956969"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010373442","display_name":"Peng Tao","orcid":"https://orcid.org/0000-0002-2488-0239"},"institutions":[{"id":"https://openalex.org/I178169726","display_name":"Southern Methodist University","ror":"https://ror.org/042tdr378","country_code":"US","type":"education","lineage":["https://openalex.org/I178169726"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peng Tao","raw_affiliation_strings":["Department of Chemistry, Southern Methodist University, P.O. Box 750314, Dallas, Texas 75275, United States"],"raw_orcid":"https://orcid.org/0000-0002-2488-0239","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Southern Methodist University, P.O. Box 750314, Dallas, Texas 75275, United States","institution_ids":["https://openalex.org/I178169726"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5023929087","display_name":"Benjamin G. Janesko","orcid":"https://orcid.org/0000-0002-2572-5273"},"institutions":[{"id":"https://openalex.org/I128956969","display_name":"Texas Christian University","ror":"https://ror.org/054b0b564","country_code":"US","type":"education","lineage":["https://openalex.org/I128956969"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Benjamin G. Janesko","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Texas Christian University, 2800 South University Drive, Fort Worth, Texas 76129, United States"],"raw_orcid":"https://orcid.org/0000-0002-2572-5273","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Texas Christian University, 2800 South University Drive, Fort Worth, Texas 76129, United States","institution_ids":["https://openalex.org/I128956969"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5023929087"],"corresponding_institution_ids":["https://openalex.org/I128956969"],"apc_list":null,"apc_paid":null,"fwci":2.7785,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.91661989,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"58","issue":"9","first_page":"1836","last_page":"1846"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9988999962806702,"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"}},{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9959999918937683,"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/complement","display_name":"Complement (music)","score":0.6024273037910461},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.48251864314079285},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3852032423019409},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.32307928800582886},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.13537007570266724},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.07673946022987366}],"concepts":[{"id":"https://openalex.org/C112313634","wikidata":"https://www.wikidata.org/wiki/Q7886648","display_name":"Complement (music)","level":5,"score":0.6024273037910461},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.48251864314079285},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3852032423019409},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.32307928800582886},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.13537007570266724},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.07673946022987366},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C188082640","wikidata":"https://www.wikidata.org/wiki/Q1780899","display_name":"Complementation","level":4,"score":0.0},{"id":"https://openalex.org/C127716648","wikidata":"https://www.wikidata.org/wiki/Q104053","display_name":"Phenotype","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D008670","descriptor_name":"Metals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008670","descriptor_name":"Metals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008670","descriptor_name":"Metals","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","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":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.8b00370","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00370","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:30160959","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30160959","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":[{"id":"https://openalex.org/G4993972830","display_name":null,"funder_award_id":"1505343","funder_id":"https://openalex.org/F4320337367","funder_display_name":"Division of Materials Research"}],"funders":[{"id":"https://openalex.org/F4320337367","display_name":"Division of Materials Research","ror":"https://ror.org/01pc7k308"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":64,"referenced_works":["https://openalex.org/W1650728208","https://openalex.org/W1856913850","https://openalex.org/W1963924875","https://openalex.org/W1968344479","https://openalex.org/W1970791475","https://openalex.org/W1974551247","https://openalex.org/W1978981755","https://openalex.org/W1979600197","https://openalex.org/W1983639577","https://openalex.org/W1989418439","https://openalex.org/W1995822200","https://openalex.org/W2008320401","https://openalex.org/W2017357504","https://openalex.org/W2021534482","https://openalex.org/W2023271753","https://openalex.org/W2024684978","https://openalex.org/W2029667189","https://openalex.org/W2030976617","https://openalex.org/W2035390147","https://openalex.org/W2042944554","https://openalex.org/W2043509228","https://openalex.org/W2043825890","https://openalex.org/W2047937197","https://openalex.org/W2048791198","https://openalex.org/W2053829702","https://openalex.org/W2056751479","https://openalex.org/W2057031555","https://openalex.org/W2063642315","https://openalex.org/W2066174389","https://openalex.org/W2067561917","https://openalex.org/W2069050716","https://openalex.org/W2071955309","https://openalex.org/W2073418401","https://openalex.org/W2079064105","https://openalex.org/W2086957099","https://openalex.org/W2091692227","https://openalex.org/W2092315973","https://openalex.org/W2093880244","https://openalex.org/W2093914988","https://openalex.org/W2098039542","https://openalex.org/W2101217381","https://openalex.org/W2112850441","https://openalex.org/W2122199548","https://openalex.org/W2127531224","https://openalex.org/W2132525235","https://openalex.org/W2150379209","https://openalex.org/W2155997217","https://openalex.org/W2156257115","https://openalex.org/W2167590372","https://openalex.org/W2193742729","https://openalex.org/W2230728100","https://openalex.org/W2235931494","https://openalex.org/W2262253939","https://openalex.org/W2296107202","https://openalex.org/W2315469262","https://openalex.org/W2320446052","https://openalex.org/W2328988371","https://openalex.org/W2409962635","https://openalex.org/W2422426667","https://openalex.org/W2508090062","https://openalex.org/W2551998204","https://openalex.org/W2576303156","https://openalex.org/W2613343379","https://openalex.org/W2618287767"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"Orbitals":[0],"and":[1,62,102,109,129,149,157],"orbital":[2,21,59,132],"overlap":[3,22,44,79,87,107,150,177],"are":[4,10],"important":[5],"concepts":[6],"in":[7,83,126,134,164,183],"chemistry":[8,15,137],"but":[9],"seldom":[11],"incorporated":[12],"into":[13],"medicinal":[14,84,184],"analyses":[16],"of":[17,28,50,67,77,94,96,116,138,167],"drug-target":[18],"interactions.":[19],"Our":[20],"distance":[23,45,80,88,108,151,178],"D(r)":[24],"quantifies":[25,89],"the":[26,29,51,68,74,78,90,106,117,136,146,163,176],"size":[27],"\"test":[30],"orbital\"":[31],"that":[32],"best":[33],"overlaps":[34],"with":[35],"a":[36,55,113,155],"system's":[37],"computed":[38],"orbitals":[39,53],"at":[40],"point":[41],"r.":[42],"The":[43,86,172],"provides":[46,112],"information":[47],"about":[48],"all":[49],"occupied":[52],"across":[54],"molecule,":[56],"extending":[57],"frontier":[58,131],"(Fukui)":[60],"analysis":[61,133],"complementing":[63],"widely":[64],"used":[65],"maps":[66,182],"surface":[69],"electrostatic":[70,110,147,180],"potential.":[71],"We":[72,141],"present":[73],"first":[75],"tests":[76],"for":[81,120,161],"problems":[82],"chemistry.":[85,185],"different":[91],"coordination":[92],"chemistries":[93],"pairs":[95],"metal":[97],"cations":[98,125],"possessing":[99],"similar":[100],"charges":[101],"ionic":[103],"radii.":[104],"Combining":[105],"potential":[111,148,181],"rich":[114],"picture":[115],"binding":[118],"sites":[119],"chemically":[121],"\"hard\"":[122],"versus":[123],"\"soft\"":[124],"formylglycine-generating":[127],"enzyme":[128],"extends":[130],"quantifying":[135],"promiscuous":[139],"binders.":[140],"conclude":[142],"by":[143],"showing":[144],"how":[145],"combine":[152],"to":[153],"give":[154],"novel":[156],"experimentally":[158],"testable":[159],"prediction":[160],"improving":[162],"vivo":[165],"activity":[166],"centromere-associated":[168],"protein":[169],"E":[170],"inhibitors.":[171],"results":[173],"motivate":[174],"including":[175],"alongside":[179]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
