Evolving the ChEMBL database to derive improved QSAR predictive models

LLANOS MANUEL; GAVERNET LUCIANA

Simposio; Symposium to celebrate 10 years of the ChEMBL database; 2019

ChEMBL

We present a comparison between the performance of the entire dataset of inhibitors of carbonic anhydrase achieved from ChEMBL, the evolved dataset obtained by genetic algorithms and random chunks from the whole data set, for developing a QSAR model.