pitmanme / himap_ms_analyses Goto Github PK

Notes compiled by M Pitman, 2022
This folder contains the raw data files and analysis scripts for HiMap v1.0 theoretical analyses

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Files for: Calculation of eigenvalues of the Fisher information matrix
Folder: ./eigen

Files for: Calculation of Frobenius norm over varied edge number
Folder: ./fnorm

Files for: Theoretical mean squared error (MSE) of the changes in free energy
Folder:	./mse

Files for: Cycle number simulations and analysis
Folder:	./cycles

Files for: Efficiency Calculations
Folder:	./efficiency

Files for: Plotting of cost savings with clustering
Folder: ./cost_savings

Files for: Calculation of leverages and plots
Folder:	./leverages

Files for: Optimization of the BACE1 ligand set
Note: SDF files left intentionally blank (temporary)
Folder: ./bace1

Files for: Figure 2 
Note: Janssen Pharmaceuticals dataset only includes similarty scores and randomly assigned names
Folder: ./figure_2

Files for: checking the similarity diversity for SI figure
Folder: ./check_diversity