Nathan Brown

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In this paper we propose a novel graph-based genetic algorithm for the evolution of novel molecular graphs from a predefined set of elements or molecular fragments with an external objective function. A brief overview of existing genetic algorithm approaches in molecular design is provided followed by a description of our approach. The paper continues to(More)
Following the theoretical model by Hann et al. moderately complex structures are preferable lead compounds since they lead to specific binding events involving the complete ligand molecule. To make this concept usable in practice for library design, we studied several complexity measures on the biological activity of ligand molecules. We applied the(More)
The ever-growing malware threat in the cyber space calls for techniques that are more effective than widely deployed signature-based detection systems and more scalable than manual reverse engineering by forensic experts. To counter large volumes of malware variants, machine learning techniques have been applied recently for automated malware(More)
A workflow for the inverse quantitative structure-property relationship (QSPR) problem is reported in this paper for the de novo design of novel chemical entities (NCE) in silico through the application of existing QSPR models to calculate multiple objectives, including prediction confidence measures, to be optimized during the de novo design process. Two(More)
An evolutionary statistical learning method was applied to classify drugs according to their biological target and also to discriminate between a compilation of oral and nonoral drugs. The emphasis was placed not only on how well the models predict but also on their interpretability. In an enhancement to previous studies, the consistency of the model(More)
Classification methods for data sets of molecules according to their chemical structure were evaluated for their biological relevance, including rule-based, scaffold-oriented classification methods and clustering based on molecular descriptors. Three data sets resulting from uniformly determined in vitro biological profiling experiments were classified(More)
In this paper an application is presented of the median molecule workflow to the de novo design of novel molecular entities with a property profile of interest. Median molecules are structures that are optimised to be similar to a set of existing molecules of interest as an approach for lead exploration and hopping. An overview of this workflow is provided(More)
A key problem for crowd-sourcing systems is motivating contributions from participants and ensuring the quality of these contributions. Games have been suggested as a motivational approach to encourage contribution, but attracting participation through game play rather than scientific interest raises concerns about the quality of the data provided, which is(More)