PowerMV: A Software Environment for Statistical Analysis, Molecular Viewing, Descriptor Generation, and Similarity Search. Basic Functions: Supports MDL SDF format. Displays molecules in multiple columns. Displays properties contained in SD file in a table. Anti-alias technology for best picture quality. Table of molecule pictures and properties can be exported to Excel (Office XP and above) to generate personalized reports. Calculates three types of binary atom pair descriptors and continuous weighed burden numbers. Searches over ACL library to determine possible mechanisms or side effects. The user can create and load their personal databases. Calculates Drug-like properties like LogP, PSA, MW, HBAs, HBDs, etc. Builds regression model using Least Angle Regression (LARS) and LASSO-2. Builds regression and classification model using Random Forest through graphical interface to R. Cluster analysis with KMeans through graphical interface to R. Outlier detection using tetrads method (Douglas Hawkins, et al). (Code implemented by Andrew Wong). Novel robust single value decomposition (RSVD) for large datasets with missing values or outliers.
References in zbMATH (referenced in 1 article )
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- Cubillán, Néstor; Marrero-Ponce, Yovani; Ariza-Rico, Harold; Barigye, Stephen J.; García-Jacas, César R.; Valdes-Martini, José R.; Alvarado, Ysaías J.: Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity-variability analysis and QSPR applications (2015)