62 research outputs found
POSTER: Quality control of Citri reticulatae pericarpium based on chemometrically treated HPLC fingerprints
info:eu-repo/semantics/nonPublishe
POSTER: Classification models for neocryptolepine derivatives as inhibitors of the B-haematin formation
info:eu-repo/semantics/nonPublishe
Classification models for neocryptolepine derivatives as inhibitors of the β-haematin formation.
This paper describes the construction of a QSAR model to relate the structures of various derivatives of neocryptolepine to their anti-malarial activities. QSAR classification models were build using Linear Discriminant Analysis (LDA), Quadratic Discriminant Analysis (QDA), Classification and Regression Trees (CART), Partial Least Squares-Discriminant Analysis (PLS-DA), Orthogonal Projections to Latent Structures-Discriminant Analysis (OPLS-DA), and Support Vector Machines for Classification (SVM-C), using four sets of molecular descriptors as explanatory variables. Prior to classification, the molecules were divided into a training and a test set using the duplex algorithm. The different classification models were compared regarding their predictive ability, simplicity, and interpretability. Both binary and multi-class classification models were constructed. For classification into three classes, CART and One-Against-One (OAO)-SVM-C were found to be the best predictive methods, while for classification into two classes, LDA, QDA and CART were.info:eu-repo/semantics/publishe
POSTER: Classification models for neocryptolepine derivatives as inhibitors of the B-haematin formation
info:eu-repo/semantics/nonPublishe
POSTER: Understanding the pharmaceutical freeze-drying process: a stepping stone towards quality by design
info:eu-repo/semantics/nonPublishe
A study of the effects of pH and water activity on the N-nitrosopiperidine formation in a protein-based liquid system
info:eu-repo/semantics/publishe
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