title: [Application of Kohonen Self-Organizing Feature Maps in QSAR of human ADMET and kinase data sets].
abstract: QSAR predictions have been proven very useful in a large number of studies for drug design, such as kinase inhibitor design as targets for cancer therapy, however the overall predictability often remains unsatisfactory. To improve predictability of ADMET features and kinase inhibitory data, we present a new method using Kohonen's Self-Organizing Feature Map (SOFM) to cluster molecules based on explanatory variables (X) and separate dissimilar ones. We calculated SOFM clusters for a large number of molecules with human ADMET and kinase inhibitory data, and we showed that chemically similar molecules were in the same SOFM cluster, and within such clusters the QSAR models had significantly better predictability. We used also target variables (Y, e.g. ADMET) jointly with X variables to create a novel type of clustering. With our method, cells of loosely coupled XY data could be identified and separated into different model building sets.
authors.affiliation: Racionális Hatóanyagtervezo Laboratóriumok Kooperációs Kutatóközpont, Semmelweis Egyetem, Ulloi út 26. 1085 Budapest. hbbalint@vichem.hu
authors.forename: Bálint
authors.initials: B
authors.lastname: Hegymegi-Barakonyi
authors.affiliation: Racionális Hatóanyagtervezo Laboratóriumok Kooperációs Kutatóközpont, Semmelweis Egyetem, Ulloi út 26. 1085 Budapest.
authors.forename: László
authors.initials: L
authors.lastname: Orfi
authors.affiliation: Racionális Hatóanyagtervezo Laboratóriumok Kooperációs Kutatóközpont, Semmelweis Egyetem, Ulloi út 26. 1085 Budapest.
authors.forename: György
authors.initials: G
authors.lastname: Kéri
authors.affiliation: Vichem Chemie Kutató Kft., Herman Ottó utca 15. 1022 Budapest.
authors.forename: István
authors.initials: I
authors.lastname: Kövesdi
mesh_terms: D000465:Algorithms; D016000:Cluster Analysis; D003198:Computer Simulation; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D047428:Protein Kinase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship
chemical_list: D047428:Protein Kinase Inhibitors