Large-Scale Prediction of Disulphide Bond Connectivity

Part of Advances in Neural Information Processing Systems 17 (NIPS 2004)

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Jianlin Cheng, Alessandro Vullo, Pierre Baldi


The formation of disulphide bridges among cysteines is an important fea- ture of protein structures. Here we develop new methods for the predic- tion of disulphide bond connectivity. We first build a large curated data set of proteins containing disulphide bridges and then use 2-Dimensional Recursive Neural Networks to predict bonding probabilities between cys- teine pairs. These probabilities in turn lead to a weighted graph matching problem that can be addressed efficiently. We show how the method con- sistently achieves better results than previous approaches on the same validation data. In addition, the method can easily cope with chains with arbitrary numbers of bonded cysteines. Therefore, it overcomes one of the major limitations of previous approaches restricting predictions to chains containing no more than 10 oxidized cysteines. The method can be applied both to situations where the bonded state of each cysteine is known or unknown, in which case bonded state can be predicted with 85% precision and 90% recall. The method also yields an estimate for the total number of disulphide bridges in each chain.