Processing biophysical screening data and identifying and characterizing protein sites for drug discovery

A system for ingesting data from biophysical screening experiments, the system comprising one or more processors configured to cause the system to:

• receive experimental data comprising spectral data from an experimental data source;
• in response to receiving the experimental data comprising the spectral data, automatically generate, based on the received experimental data comprising the spectral data, for each peptide of a plurality of peptides, respective mapping data that maps a respective one of the peptides to one or more proteins of a respective plurality of proteins;
• automatically create, based on the one or more proteins of the respective plurality of proteins indicated by the generated mapping data, a data set comprising a set of protein candidate sites within one or more of the proteins of the respective plurality of proteins, wherein creating the data set comprising the set of protein candidate sites comprises retrieving, from a protein sequence data source, protein annotation information indicating that the protein candidate sites are associated with one or more of the proteins;
• and
• store the data set comprising the set of protein candidate sites in a first database.

A method for ingesting data from biophysical screening experiments, the method performed at a system comprising one or more processors, the method comprising:

• receiving experimental data comprising spectral data from an experimental data source;
• in response to receiving the experimental data comprising the spectral data, automatically generating, based on the received experimental data comprising the spectral data, for each peptide of a plurality of peptides, respective mapping data that maps a respective one of the peptides to one or more proteins of a respective plurality of proteins;
• automatically creating, based on the one or more proteins of the respective plurality of proteins indicated by the generated mapping data, a data set comprising a set of protein candidate sites within one or more of the proteins of the respective plurality of proteins, wherein creating the data set comprising the set of protein candidate sites comprises retrieving, from a protein sequence data source, protein annotation information indicating that the protein candidate sites are associated with one or more of the proteins;
• and
• storing the data set comprising the set of protein candidate sites in a first database.

A non-transitory computer-readable storage medium for ingesting data from biophysical screening experiments, the non-transitory computer-readable storage medium storing instructions configured to be executed by a system comprising one or more processors to cause the system to:

• receive experimental data comprising spectral data from an experimental data source;
• in response to receiving the experimental data comprising the spectral data, automatically generate, based on the received experimental data comprising the spectral data, for each peptide of a plurality of peptides, respective mapping data that maps a respective one of the peptides to one or more proteins of a respective plurality of proteins;
• automatically create, based on the one or more proteins of the respective plurality of proteins indicated by the generated mapping data, a data set comprising a set of protein candidate sites within one or more of the proteins of the respective plurality of proteins, wherein creating the data set comprising the set of protein candidate sites comprises retrieving, from a protein sequence data source, protein annotation information indicating that the protein candidate sites are associated with one or more of the proteins;
• and
• store the data set comprising the set of protein candidate sites in a first database.