This code accompanies the paper "CASTER-DTA: Equivariant Graph Neural Networks for Predicting Drug-Target Affinity", now published in Briefings in Bioinformatics at ...

There is also write support for all the data formats, but not the metadata formats. The produced SAS7BDAT files still cannot be read by SAS, but feel free to contribute your binary-format expertise ...

The quality of QSAR (Quantitative Structure−Activity Relationships) predictions depends on a large number of factors including the descriptor set, the statistical method, and the data sets used. Here ...