No abstract

Virtual Screening (VS) methods can drastically accelerate global drug discovery processes. Among the most widely used VS approaches, Shape Similarity Methods compare in detail the global shape of a query molecule against a large database of potential drug compounds. Even so, the databases are so enormously large that, in order to save time, the current VS methods are not exhaustive, but they are mainly local optimizers that can easily be entrapped in local optima. It means that they discard promising compounds or yield erroneous signals. In this work, we propose the use of efficient global optimization techniques, as a way to increase the quality of the provided solutions. In particular, we introduce OptiPharm, which is a parameterizable metaheuristic that improves prediction accuracy and offers greater computational performance than WEGA, a Gaussian-based shape similarity method. OptiPharm includes mechanisms to balance between exploration and exploitation to quickly identify regions in the search space with high-quality solutions and avoid wasting time in non-promising areas. OptiPharm is available upon request via email.

Continuous location, Competition, Centroid problem, Stackelberg problem, Evolutionary algorithms,

In this paper we empirically analyze several algorithms for solving a Huff-like competitive location and design model for profit maximization in the plane. In particular, an exact interval branch-and-bound method and a multistart heuristic already proposed in the literature are compared with UEGO (Universal Evolutionary Global Optimizer), a recent evolutionary algorithm. Both the multistart heuristic and UEGO use a Weiszfeld-like algorithm as local search procedure. The computational study shows that UEGO is superior to the multistart heuristic, and that by properly fine-tuning its parameters it usually (in the computational study, always) find the global optimal solution, and this in much less time than the interval branch-and-bound method. Furthermore, UEGO can solve much larger problems than the interval method.

No abstract