Artificial Neural Networks in Drug Design 11: Influence of Learning Rate and Momentum Factor on the Predictive Ability ^†

A data set of 48 propafenone-type modulators of multidrug resistance was used to investigate the influence of learning rate and momentum factor on the predictive power of artificial neural networks of different architecture. Generally, small learning rates and medium sized momentum factors are preferred. Some of the networks showed higher cross validated Q² values than the corresponding linear model (0.87 vs. 0.83). Screening of a 158 compound virtual library identified several new lead compounds with activities in the nanomolar range.