In this module, the server provides a virtual screening service at high speed with the support of 28 CPU cores.
The config file is one of the result files of the Modelling module
and contains the best model built by the modelling process. The training set descriptor file provides the names
of ligands, descriptors characterizing protein-ligand interaction and the labels of each ligand while the test
set provides the same information but no labels.
In a standard process of virtual screening using this server, the descriptors of the training set and
test
set should be generated in the Descriptors module and the config file should
be generated in the Modelling module. Actually, as long as the data structure
of data in the descriptor file is like
name, desctiptor_1, descriptor_2, ..., descriptor_n, class
the descriptor file can be taken as input even if it is not generated by this server.