{"date_created":"2018-12-11T12:03:41Z","ipn":"US6182016B1","oa":1,"date_updated":"2022-01-05T15:12:42Z","ipc":"G16C20/70 ; G16B15/00","month":"01","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","title":"Molecular classification for property prediction","status":"public","article_processing_charge":"No","publication_date":"2001-01-30","day":"30","main_file_link":[{"url":"https://patents.google.com/patent/US6182016B1","open_access":"1"}],"year":"2001","date_published":"2001-01-30T00:00:00Z","extern":"1","oa_version":"Published Version","publist_id":"2880","citation":{"mla":"Liang, Jie, and Herbert Edelsbrunner. <i>Molecular Classification for Property Prediction</i>. 2001.","short":"J. Liang, H. Edelsbrunner, (2001).","ama":"Liang J, Edelsbrunner H. Molecular classification for property prediction. 2001.","ista":"Liang J, Edelsbrunner H. 2001. Molecular classification for property prediction.","ieee":"J. Liang and H. Edelsbrunner, “Molecular classification for property prediction.” 2001.","chicago":"Liang, Jie, and Herbert Edelsbrunner. “Molecular Classification for Property Prediction,” 2001.","apa":"Liang, J., &#38; Edelsbrunner, H. (2001). Molecular classification for property prediction."},"applicant":["Jie Liang, Herbert Edelsbrunner"],"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."}],"author":[{"last_name":"Liang","full_name":"Liang, Jie","first_name":"Jie"},{"orcid":"0000-0002-9823-6833","id":"3FB178DA-F248-11E8-B48F-1D18A9856A87","first_name":"Herbert","last_name":"Edelsbrunner","full_name":"Edelsbrunner, Herbert"}],"type":"patent","_id":"3507"}