{"date_updated":"2022-01-05T15:12:42Z","publist_id":"2880","abstract":[{"lang":"eng","text":"A molecular classification method is based on a space filling description of a molecule. The three dimensional body corresponding to the space filling molecular structure is divided into Voronoi regions to provide a basis for efficiently processing local structural information. A Delaunay triangulation provides a basis for systematically processing information relating to the Voronoi regions into shape descriptors in the form of topological elements. Preferably, additional shape and/or property descriptors are included in the classification method. The classification methods generally are used to identify similarities between molecules that can be used as property predictors for a variety of applications. Generally, the property predictions are the basis for selection of compounds for incorporation into efficacy evaluations."}],"oa_version":"Published Version","author":[{"last_name":"Liang","first_name":"Jie","full_name":"Liang, Jie"},{"first_name":"Herbert","orcid":"0000-0002-9823-6833","last_name":"Edelsbrunner","full_name":"Edelsbrunner, Herbert","id":"3FB178DA-F248-11E8-B48F-1D18A9856A87"}],"ipc":"G16C20/70 ; G16B15/00","ipn":"US6182016B1","date_created":"2018-12-11T12:03:41Z","status":"public","publication_date":"2001-01-30","applicant":["Jie Liang, Herbert Edelsbrunner"],"type":"patent","oa":1,"_id":"3507","citation":{"chicago":"Liang, Jie, and Herbert Edelsbrunner. “Molecular Classification for Property Prediction,” 2001.","ista":"Liang J, Edelsbrunner H. 2001. Molecular classification for property prediction.","apa":"Liang, J., &#38; Edelsbrunner, H. (2001). Molecular classification for property prediction.","mla":"Liang, Jie, and Herbert Edelsbrunner. <i>Molecular Classification for Property Prediction</i>. 2001.","short":"J. Liang, H. Edelsbrunner, (2001).","ieee":"J. Liang and H. Edelsbrunner, “Molecular classification for property prediction.” 2001.","ama":"Liang J, Edelsbrunner H. Molecular classification for property prediction. 2001."},"extern":"1","date_published":"2001-01-30T00:00:00Z","main_file_link":[{"url":"https://patents.google.com/patent/US6182016B1","open_access":"1"}],"title":"Molecular classification for property prediction","day":"30","article_processing_charge":"No","year":"2001","month":"01","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9"}