Evaluating warfarin dosing models on multiple datasets with a novel software framework and evolutionary optimisation.

Warfarin is an effective preventative treatment for arterial and venous thromboembolism, but requires individualised dosing due to its narrow therapeutic range and high individual variation. Many machine learning techniques have been demonstrated in this domain. This study evaluated the accuracy of the most promising algorithms on the International Warfarin Pharmacogenetics Consortium dataset and a novel clinical dataset of South African patients.

Moving least-squares reconstruction of large models with GPUs.

Modern laser range scanning campaigns produce extremely large point clouds, and reconstructing a triangulated surface thus requires both out-of-core techniques and significant computational power. We present a GPU-accelerated implementation of the moving least-squares (MLS) surface reconstruction technique. We believe this to be the first GPU-accelerated, out-of-core implementation of surface reconstruction that is suitable for laser range-scanned data.

Three-dimensional surface deformation-based shape analysis of hippocampus and caudate nucleus in children with fetal alcohol spectrum disorders.

Surface deformation-based analysis was used to assess local shape variations in the hippocampi and caudate nuclei of children with fetal alcohol spectrum disorders. High-resolution structural magnetic resonance imaging images were acquired for 31 children (19 controls and 12 children diagnosed with fetal alcohol syndrome/partial FAS). Hippocampi and caudate nuclei were manually segmented, and surface meshes were reconstructed.

Efficient compression of molecular dynamics trajectory files.

We investigate whether specific properties of molecular dynamics trajectory files can be exploited to achieve effective file compression. We explore two classes of lossy, quantized compression scheme: "interframe" predictors, which exploit temporal coherence between successive frames in a simulation, and more complex "intraframe" schemes, which compress each frame independently. Our interframe predictors are fast, memory-efficient and well suited to on-the-fly compression of massive simulation data sets, and significantly outperform the benchmark BZip2 application.

Exhaustive computational search of ionic-charge clusters that mediate interactions between mammalian cytochrome P450 (CYP) and P450-oxidoreductase (POR) proteins.

In this work, a model for the interaction between CYP2B4 and the FMN domain of rat P450-oxidoreductase is built using as template the structure of a bacterial redox complex. Amino acid residues identified in the literature as cytochrome P450 (CYP)-redox partner interfacial residues map to the interface in our model. Our model supports the view that the bacterial template represents a specific electron transfer complex and moreover provides a structural framework for explaining previous experimental data.

Warp sculpting.

The task of computer-based free-form shape design is fraught with practical and conceptual difficulties. Incorporating elements of traditional clay sculpting has long been recognized as a means of shielding the user from these complexities. We present warp sculpting, a variant of spatial deformation, which allows deformations to be initiated by the rigid body transformation or uniform scaling of volumetric tools.