A new classification and regression tool, Random Forest, is introduced and investigated for predicting a compound's quantitative or categorical biological activity based on a quantitative description of the compound's molecular structure. Random Forest is an ensemble of unpruned classification or regression trees created by using bootstrap samples of the… (More)
A classification and regression tool, J. H. Friedman's Stochastic Gradient Boosting (SGB), is applied to predicting a compound's quantitative or categorical biological activity based on a quantitative description of the compound's molecular structure. Stochastic Gradient Boosting is a procedure for building a sequence of models, for instance regression… (More)
Palladio is a circuit design environment for experimenting with methodologies and knowledge-based, expert-system design aids. Its framework is based on several premises about circuit design: (1) circuit design is a process of incremental refinement; (2) it is an exploratory process in which design specifications and design goals coevolve; and (3) most… (More)
Outlying samples are sought in a very high-dimensional data set, a library of mass spectra. Such samples are considered novel from the chemical structure point of view and are identified for further investigation of their potential biological activity. The support vector machine algorithm for domain description (Tax & Duin 1999; Schölkopf et al. 2000, 2001)… (More)
This paper proposes the use of explicit abstraction levels to organize decision making in digital design. These levels partition the concerns that a designer must consider at any time. They provide terms and composition rules for the composition of structural descriptions within a level. This allows multiple opportunities for mapping behavior into structure.
This study aimed to develop a quantitative and in vivo magnetic resonance imaging (MRI) approach to investigate the muscle growth effects of anabolic steroids. A protocol of MRI acquisition on a standard clinical 1.5 T scanner and quantitative image analysis was established and employed to measure the individual muscle and organ volumes in the intact and… (More)
Anabolic steroids are widely used to increase skeletal muscle (SM) mass and improve physical performance. Some dietary supplements also include potent steroid precursors or active steroid analogs such as nandrolone. Our previous study reported the anabolic steroid effects on SM in a castrated guinea pig model with SM measured using a highly quantitative… (More)