{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,13]],"date-time":"2026-04-13T23:45:27Z","timestamp":1776123927614,"version":"3.50.1"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2018,2,26]]},"DOI":"10.1021\/acs.jcim.7b00537","type":"journal-article","created":{"date-parts":[[2018,1,22]],"date-time":"2018-01-22T20:42:36Z","timestamp":1516653756000},"page":"271-286","source":"Crossref","is-referenced-by-count":48,"title":["Weighted Averaging Scheme and Local Atomic Descriptor for p<i>K<\/i><sub><i>a<\/i><\/sub> Prediction Based on Density Functional Theory"],"prefix":"10.1021","volume":"58","author":[{"given":"Haoyu S.","family":"Yu","sequence":"first","affiliation":[{"name":"Schr\u00f6dinger, Inc., 120 West 45th St., New York, New York 10036, United States"}]},{"given":"Mark A.","family":"Watson","sequence":"additional","affiliation":[{"name":"Schr\u00f6dinger, Inc., 120 West 45th St., New York, New York 10036, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0376-8432","authenticated-orcid":true,"given":"Art D.","family":"Bochevarov","sequence":"additional","affiliation":[{"name":"Schr\u00f6dinger, Inc., 120 West 45th St., New York, New York 10036, United States"}]}],"member":"316","published-online":{"date-parts":[[2018,2,5]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/jp012533f"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/jp020774x"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20309"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ct400908z"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00805"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ci600292q"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9133-z"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ci500585w"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/qua.25561"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ci9800211"},{"key":"ref11\/cit11","volume-title":"Introduction to Organic Chemistry","author":"Streitwieser A.","year":"1985"},{"key":"ref12\/cit12","volume-title":"Phenol","author":"Wade L. G.","year":"2008"},{"key":"ref13\/cit13","volume-title":"Fundamentals of Organic Chemistry","author":"McMurry J.","year":"2010"},{"key":"ref14\/cit14","volume-title":"Review of Organic Functional Groups: Introduction to Medicinal Organic Chemistry","author":"Lemke T. L.","year":"2003"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-319-19197-9","volume-title":"Organic Chemistry: Structure and Function","author":"Vollhardt P.","year":"2014"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/cr9903205"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-2725(00)76004-1"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.87.184115"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1063\/1.4930541"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24912"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2016.05.010"},{"key":"ref222\/cit222","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00580"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ci000159v"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1039\/C6SC05720A"},{"key":"ref24\/cit24","volume-title":"Daylight Theory Manual","author":"James C. A.","year":"2011"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00323"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0076-4"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ci8001815"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00522"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ci600305h"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ci7004687"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1039\/c3cc41948g"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ci500079w"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1007\/BF00117280"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24481"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jp034688o"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jp055084i"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ic060908b"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2007.10.078"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/ja00742a024"},{"key":"ref42\/cit42","volume-title":"MacroModel","year":"2017"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ja00214a001"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ja9621760"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ct900587b"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b04133"},{"key":"ref47\/cit47","volume-title":"Jaguar","year":"2017"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199710)18:13<1570::AID-JCC2>3.0.CO;2-O"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199710)18:13<1591::AID-JCC3>3.0.CO;2-M"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/jp953087x"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/jm400225m"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2009.09.022"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jp9053583"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-011-0945-5"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24048"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b09520"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b05040"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0010068"},{"key":"ref59\/cit59","volume-title":"Epik","year":"2017"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-010-9349-1"},{"key":"ref61\/cit61","unstructured":"Chemicalize, 2017. ChemAxon.http:\/\/www.chemaxon.com(accessed January 2018)."},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/ja01621a045"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.1544731"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/ci100306k"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/ci034007m"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/ci0497408"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9655-5"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.7b00537","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,16]],"date-time":"2023-04-16T14:28:57Z","timestamp":1681655337000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.7b00537"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,2,5]]},"references-count":68,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2018,2,26]]}},"alternative-id":["10.1021\/acs.jcim.7b00537"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.7b00537","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,2,5]]}}}