High-throughput virtual molecular docking: Hadoop implementation of AutoDock4 on a private cloud

@inproceedings{Ellingson2011HighthroughputVM,
  title={High-throughput virtual molecular docking: Hadoop implementation of AutoDock4 on a private cloud},
  author={Sally R. Ellingson and Jerome Baudry},
  booktitle={ECMLS '11},
  year={2011}
}
Virtual molecular docking is a computational method used in computer-aided drug discovery that calculates the binding affinity of a small molecule drug candidate to a target protein and greatly reduces the time and cost of suggesting new potential pharmaceuticals. This high-throughput screening is a task parallel process and therefore well suited for distributed computing. In this study, we use the open source Hadoop framework implementing the MapReduce paradigm for distributed computing on a… CONTINUE READING
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