Frontier Based Multiple Goal Search in Unknown Environments

We present a frontier based algorithm for searching multiple goals in a fully unknown environment, with only information about the regions where the goals are most likely to be located. Our algorithm chooses an ``active goal'' from the ``active goal list'' generated by running a Traveling Salesman Problem (Tsp) routine with the given centroid locations of the goal regions. We use the concept of ``goal switching'' which helps not only in reaching more number of goals in given time, but also prevents unnecessary search around the goals that are not accessible (surrounded by walls). The simulation study shows that our algorithm outperforms Multi-Heuristic LRTA* (MELRTA*) which is a significant representative of multiple goal search approaches in an unknown environment, especially in environments with wall like obstacles.

CANDO and the infinite drug discovery frontier

The Computational Analysis of Novel Drug Opportunities (CANDO) platform (http://protinfo.org/cando) uses similarity of compound-proteome interaction signatures to infer homology of compound/drug behavior. We constructed interaction signatures for 3733 human ingestible compounds covering 48,278 protein structures mapping to 2030 indications based on basic science methodologies to predict and analyze protein structure, function, and interactions developed by us and others. Our signature comparison and ranking approach yielded benchmarking accuracies of 12-25% for 1439 indications with at least two approved compounds. We prospectively validated 49/82 `high value' predictions from nine studies covering seven indications, with comparable or better activity to existing drugs, which serve as novel repurposed therapeutics. Our approach may be generalized to compounds beyond those approved by the FDA, and can also consider mutations in protein structures to enable personalization. Our platform provides a holistic multiscale modeling framework of complex atomic, molecular, and physiological systems with broader applications in medicine and engineering.