Simulations meet machine learning in structural biology
Simulations meet machine learning in structural biology
Citació
- Pérez A, Martínez-Rosell G, De Fabritiis G. Simulations meet machine learning in structural biology. Curr Opin Struct Biol. 2018 Feb 21;49:139-44. DOI: 10.1016/j.sbi.2018.02.004
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Descripció
Resum
Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will still be in the regime of low-throughput, high-latency predictions with average accuracy. We envisage that machine learning (ML) will be able to solve both the accuracy and time-to-prediction problem by learning predictive models using expensive simulation data. The synergies between classical, quantum simulations and ML methods, such as artificial neural networks, have the potential to drastically reshape the way we make predictions in computational structural biology and drug discovery.