Virtual screening (VS) has become a key computational tool in early drug design and screening performance is of high relevance due to the large volume of data that must be processed to identify molecules with the sought activity-related pattern. At the same time, the hardware implementations of spiking neural networks (SNNs) arise as an emerging computing technique that can be applied to parallelize processes that normally present a high cost in terms of computing time and power. Consequently, SNN represents an attractive alternative to perform time-consuming processing tasks, such as VS. In this brief, we present a smart stochastic spiking neural architecture that implements the ultrafast shape recognition (USR) algorithm achieving two order of magnitude of speed improvement with respect to USR software implementations. The neural system is implemented in hardware using field-programmable gate arrays allowing a highly parallelized USR implementation. The results show that, due to the high parallelization of the system, millions of compounds can be checked in reasonable times. From these results, we can state that the proposed architecture arises as a feasible methodology to efficiently enhance time-consuming data-mining processes such as 3-D molecular similarity search.

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Spiking neural networks (SNN) are able to emulate real neural behavior with high confidence due to their bio-inspired nature. Many designs have been proposed for the implementation of SNN in hardware, although the realization of high-density and biologically-inspired SNN is currently a complex challenge of high scientific and technical interest. In this work, we propose a compact digital design for the implementation of high-volume SNN that considers the intrinsic stochastic processes present in biological neurons and enables high-density hardware implementation. The proposed stochastic SNN model (SSNN) is compared with previous SSNN models, achieving a higher processing speed. We also show how the proposed model can be scaled to high-volume neural networks trained by using back propagation and applied to a pattern classification task. The proposed model achieves better results compared with other recently-published SNN models configured with unsupervised STDP learning.

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