Ligand Based Virtual Screening methods are widely used in drug discovery as filters for subsequent in-vitro and in-vivo characterization. Since the databases processed are enormously large, this pre-selection process requires the use of fast and precise methodologies. In this work, the similarity between compounds is measured in terms of electrostatic potential. To do so, we propose a new and alternative methodology, called LBVS-Electrostatic. Accordingly to the obtained results, we are able to conclude that many of the compounds proposed with our novel approach could not be discovered with the classical one.
Pub. online:1 Jan 2018Type:Research ArticleOpen Access
Volume 29, Issue 1 (2018), pp. 21–39
The heliostat field of Solar Central Receiver Systems takes up to 50% of the initial investment and can cause up to 40% of energetic loss in operation. Hence, it must be carefully optimized. Design procedures usually rely on particular heliostat distribution models. In this work, optimization of the promising biomimetic distribution model is studied. Two stochastic population-based optimizers are applied to maximize the optical efficiency of fields: a genetic algorithm, micraGA, and a memetic one, UEGO. As far as the authors know, they have not been previously applied to this problem. However, they could be a good option according to their structure. Additionally, a Brute-Force Grid is used to estimate the global optimum and a Pure-Random Search is applied as a baseline reference. Our empirical results show that many different configurations of the distribution model lead to very similar solutions. Although micraGA exhibits poor performance, UEGO achieves the best results in a reduced time and seems appropriate for the problem at hand.