AI is a viable alternative to high throughput screening: a 318-target study

: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery

A hybrid method for achieving high accuracy and efficiency in object tracking using passive RFID

10th IEEE International Conference on Pervasive Computing and Communications, PerCom 2012, Lugano, 19-23 March 2012Passive RFID tags have been widely utilized for object tracking in indoor environment due to their low cost and convenience for deployment. The RFID readings gathered from real world are often noisy. Existing approaches for tracking objects with noisy RFID readings are mostly based on using Particle Filter (PF). However, continuous execution of particle filter will suffer from high computational cost on resource constrained RFID-enabled devices. In this paper, we propose a hybrid method for tracking mobile objects with high accuracy and low computational cost. This is achieved by an adaptively switching between using WCL (Weighted Centroid Localization) and PF according to the estimated velocity of the moving object. We have evaluated the performance of our hybrid method through extensive simulations. We have also validated the performance results by implementing the method in two applications, namely, indoor wheelchair navigation and in-station LRV (Light Rail Vehicle) tracking in one of the Hong Kong MTR depots. The result shows that our proposed method outperforms both WCL and PF in either accuracy or computational cost.Department of ComputingRefereed conference pape