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We describe Scaffold Hunter, a highly interactive computer-based tool for navigation in chemical space that fosters intuitive recognition of complex structural relationships associated with bioactivity. The program reads compound structures and bioactivity data, generates compound scaffolds, correlates them in a hierarchical tree-like arrangement, and annotates them with bioactivity. Brachiation along tree branches from structurally complex to simple scaffolds allows identification of new ligand types. We provide proof of concept for pyruvate kinase.

High-quality immersive display technologies are becoming mainstream with the release of head-mounted displays (HMDs) such as the Oculus Rift. These devices potentially represent an affordable alternative to the more traditional, centralised CAVE-style immersive environments. One driver for the development of CAVE-style immersive environments has been collaborative sense-making. Despite this, there has been little research on the effectiveness of collaborative visualisation in CAVE-style facilities, especially with respect to abstract data visualisation tasks. Indeed, very few studies have focused on the use of these displays to explore and analyse abstract data such as networks and there have been no formal user studies investigating collaborative visualisation of abstract data in immersive environments. In this paper we present the results of the first such study. It explores the relative merits of HMD and CAVE-style immersive environments for collaborative analysis of network connectivity, a common and important task involving abstract data. We find significant differences between the two conditions in task completion time and the physical movements of the participants within the space: participants using the HMD were faster while the CAVE2 condition introduced an asymmetry in movement between collaborators. Otherwise, affordances for collaborative data analysis offered by the low-cost HMD condition were not found to be different for accuracy and communication with the CAVE2. These results are notable, given that the latest HMDs will soon be accessible (in terms of cost and potentially ubiquity) to a massive audience.

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Immersive Analytics is a new research initiative that aims to remove barriers between people, their data and the tools they use for analysis and decision making. Here we clarify the aims of immersive analytics research, its opportunities and historical context, as well as providing a broad research agenda for the field. In addition, we review how the term immersion has been used to refer to both technological and psychological immersion, both of which are central to immersive analytics research.

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The era of big data is influencing the way how rational drug discovery and the development of bioactive molecules is performed and versatile tools are needed to assist in molecular design workflows. Scaffold Hunter is a flexible visual analytics framework for the analysis of chemical compound data and combines techniques from several fields such as data mining and information visualization. The framework allows analyzing high-dimensional chemical compound data in an interactive fashion, combining intuitive visualizations with automated analysis methods including versatile clustering methods. Originally designed to analyze the scaffold tree, Scaffold Hunter is continuously revised and extended. We describe recent extensions that significantly increase the applicability for a variety of tasks.