Six different high-resolution structures were used to test structure sensitivity that may impair protein calculations.
For reference we have included a compounds-per-protein calculation for the PubChem actives subset even though there are no document-protein links analogous to the other sources.
In this study, we compared the acceleration obtained by applying GPU and MIC to protein-protein docking calculation, which is a FFT-based real-world application.
In the present study, we compared the effects of acceleration using graphics processing unit (GPU) and many integrated core (MIC) on the speed of fast Fourier transform (FFT -based protein-protein docking calculation.
Only peptides of unique sequences (not shared with other proteins) and free of miscleavages or variable modifications contributed to protein ratio calculation.
In this context, camb provides an open framework to (1) compound standardisation, (2) molecular and protein descriptor calculation, (3) pre-processing and feature selection, model training, visualisation and validation, and (4) bioactivity/property prediction for new molecules.
Overall, camb constitutes an open-source framework to perform the following steps: (1) compound standardisation, (2) molecular and protein descriptor calculation, (3) descriptor pre-processing and model training, visualisation and validation, and (4) bioactivity/property prediction for new molecules.
camb provides an open and seamless framework for bioactivity/property modelling (QSAR, QSPR, QSAM and PCM) including: (1) compound standardisation, (2) molecular and protein descriptor calculation, (3) pre-processing and feature selection, model training, visualisation and validation, and (4) bioactivity/property prediction for new molecules.
The following gel, protein spot calculation, and normalization were done as previously described [ 56].
For protein yield calculation the area of the sections was measured using AxioVision Rel.
