moved code for structure figure to sep sir
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scripts/plotting/structure_figures/mcsm_mean_affinity_ensemble.R
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scripts/plotting/structure_figures/mcsm_mean_affinity_ensemble.R
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#source("~/git/LSHTM_analysis/config/pnca.R")
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#source("~/git/LSHTM_analysis/config/alr.R")
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#source("~/git/LSHTM_analysis/config/gid.R")
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source("~/git/LSHTM_analysis/config/embb.R")
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#source("~/git/LSHTM_analysis/config/katg.R")
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#source("~/git/LSHTM_analysis/config/rpob.R")
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source("/home/tanu/git/LSHTM_analysis/my_header.R")
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#########################################################
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# TASK: Generate averaged affinity values
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# across all affinity tools for a given structure
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# as applicable...
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#########################################################
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#=============
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# Input
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#=============
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df3_filename = paste0("/home/tanu/git/Data/", drug, "/output/", tolower(gene), "_merged_df3.csv")
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df3 = read.csv(df3_filename)
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length(df3$mutationinformation)
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all_colnames= colnames(df3)
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#%%===============================================================
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# FIXME: ADD distance to NA when SP replies
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dist_columns = c("ligand_distance", "interface_dist")
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DistCutOff = 10
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common_cols = c("mutationinformation"
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, "X5uhc_position"
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, "X5uhc_offset"
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, "position"
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, "dst_mode"
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, "mutation_info_labels"
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, "sensitivity", dist_columns )
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all_colnames[grep("scaled" , all_colnames)]
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all_colnames[grep("outcome" , all_colnames)]
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#===================
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# stability cols
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#===================
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raw_cols_stability = c("duet_stability_change"
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, "deepddg"
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, "ddg_dynamut2"
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, "ddg_foldx")
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scaled_cols_stability = c("duet_scaled"
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, "deepddg_scaled"
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, "ddg_dynamut2_scaled"
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, "foldx_scaled")
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outcome_cols_stability = c("duet_outcome"
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, "deepddg_outcome"
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, "ddg_dynamut2_outcome"
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, "foldx_outcome")
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#===================
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# affinity cols
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#===================
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raw_cols_affinity = c("ligand_affinity_change"
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, "mmcsm_lig"
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, "mcsm_ppi2_affinity"
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, "mcsm_na_affinity")
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scaled_cols_affinity = c("affinity_scaled"
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, "mmcsm_lig_scaled"
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, "mcsm_ppi2_scaled"
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, "mcsm_na_scaled" )
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outcome_cols_affinity = c( "ligand_outcome"
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, "mmcsm_lig_outcome"
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, "mcsm_ppi2_outcome"
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, "mcsm_na_outcome")
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#===================
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# conservation cols
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#===================
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# raw_cols_conservation = c("consurf_score"
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# , "snap2_score"
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# , "provean_score")
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#
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# scaled_cols_conservation = c("consurf_scaled"
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# , "snap2_scaled"
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# , "provean_scaled")
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#
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# # CANNOT strictly be used, as categories are not identical with conssurf missing altogether
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# outcome_cols_conservation = c("provean_outcome"
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# , "snap2_outcome"
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# #consurf outcome doesn't exist
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# )
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all_cols= c(common_cols
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,raw_cols_stability, scaled_cols_stability, outcome_cols_stability
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, raw_cols_affinity, scaled_cols_affinity, outcome_cols_affinity)
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#=======
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# output
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#=======
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outdir_images = paste0("~/git/Writing/thesis/images/results/", tolower(gene))
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#OutFile1
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outfile_mean_aff = paste0(outdir_images, "/", tolower(gene)
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, "_mean_ligand.csv")
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print(paste0("Output file:", outfile_mean_aff))
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#OutFile2
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outfile_ppi2 = paste0(outdir_images, "/", tolower(gene)
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, "_mean_ppi2.csv")
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print(paste0("Output file:", outfile_ppi2))
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#OutFile4
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#outfile_mean_aff_priorty = paste0(outdir_images, "/", tolower(gene)
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# , "_mean_affinity_priority.csv")
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#print(paste0("Output file:", outfile_mean_aff_priorty))
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#################################################################
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#################################################################
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# mut positions
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length(unique(df3$position))
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# mut_info checks
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table(df3$mutation_info)
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table(df3$mutation_info_orig)
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table(df3$mutation_info_labels_orig)
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# used in plots and analyses
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table(df3$mutation_info_labels) # different, and matches dst_mode
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table(df3$dst_mode)
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# create column based on dst mode with different colname
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table(is.na(df3$dst))
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table(is.na(df3$dst_mode))
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#===============
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# Create column: sensitivity mapped to dst_mode
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#===============
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df3$sensitivity = ifelse(df3$dst_mode == 1, "R", "S")
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table(df3$sensitivity)
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length(unique((df3$mutationinformation)))
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all_colnames = as.data.frame(colnames(df3))
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#===============
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# select columns specific to gene
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#===============
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gene_aff_cols = colnames(df3)[colnames(df3)%in%c(outcome_cols_affinity
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, scaled_cols_affinity)]
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gene_common_cols = colnames(df3)[colnames(df3)%in%common_cols]
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cols_to_extract = c(gene_common_cols
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, gene_aff_cols)
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cat("\nExtracting", length(cols_to_extract), "columns")
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df3_plot = df3[, cols_to_extract]
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table(df3_plot$mmcsm_lig_outcome)
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table(df3_plot$ligand_outcome)
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##############################################################
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# mCSM-lig, mCSM-NA, mCSM-ppi2, mmCSM-lig
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#########################################
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cols_to_numeric = c("ligand_outcome"
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, "mcsm_na_outcome"
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, "mcsm_ppi2_outcome"
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, "mmcsm_lig_outcome")
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#=====================================
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# mCSM-lig: Filter ligand distance <10
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#DistCutOff = 10
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#LigDist_colname = "ligand_distance"
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# extract outcome cols and map numeric values to the categories
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# Destabilising == 0, and stabilising == 1 so rescaling can let -1 be destabilising
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#=====================================
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df3_lig = df3[, c("mutationinformation"
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, "position"
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, "ligand_distance"
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, "ligand_affinity_change"
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, "affinity_scaled"
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, "ligand_outcome")]
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df3_lig = df3_lig[df3_lig["ligand_distance"]<DistCutOff,]
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expected_npos = sum(table(df3_lig["ligand_distance"]<DistCutOff))
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expected_npos
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if ( nrow(df3_lig) == expected_npos ){
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cat(paste0("\nPASS:", LigDist_colname, " filtered according to criteria:", LigDist_cutoff, angstroms_symbol ))
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}else{
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stop(paste0("\nAbort:", LigDist_colname, " could not be filtered according to criteria:", LigDist_cutoff, angstroms_symbol))
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}
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# group by position
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mean_lig_by_position <- df3_lig %>%
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dplyr::group_by(position) %>%
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#dplyr::summarize(avg_lig = max(df3_lig_num))
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#dplyr::summarize(avg_lig = mean(ligand_outcome))
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#dplyr::summarize(avg_lig = mean(affinity_scaled, na.rm = T))
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dplyr::summarize(avg_lig = mean(ligand_affinity_change, na.rm = T))
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class(mean_lig_by_position)
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# convert to a df
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mean_lig_by_position = as.data.frame(mean_lig_by_position)
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table(mean_lig_by_position$avg_lig)
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# REscale b/w -1 and 1
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lig_min = min(mean_lig_by_position['avg_lig'])
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lig_max = max(mean_lig_by_position['avg_lig'])
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mean_lig_by_position['avg_lig_scaled'] = lapply(mean_lig_by_position['avg_lig']
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, function(x) {
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scales::rescale_mid(x
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, to = c(-1,1)
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, from = c(lig_min,lig_max)
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, mid = 0)
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#, from = c(0,1))
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})
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cat(paste0('Average (mcsm-lig+mmcsm-lig) scores:\n'
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, head(mean_lig_by_position['avg_lig'])
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, '\n---------------------------------------------------------------'
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, '\nAverage (mcsm-lig+mmcsm-lig) scaled scores:\n'
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, head(mean_lig_by_position['avg_lig_scaled'])))
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if ( nrow(mean_lig_by_position) == length(unique(df3_lig$position)) ){
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cat("\nPASS: Generated average values for ligand affinity" )
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}else{
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stop(paste0("\nAbort: length mismatch for ligand affinity data"))
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}
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max(mean_lig_by_position$avg_lig); min(mean_lig_by_position$avg_lig)
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max(mean_lig_by_position$avg_lig_scaled); min(mean_lig_by_position$avg_lig_scaled)
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#################################################################
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# output
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write.csv(mean_lig_by_position, outfile_mean_aff
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, row.names = F)
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cat("Finished writing file:\n"
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, outfile_mean_aff
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, "\nNo. of rows:", nrow(mean_lig_by_position)
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, "\nNo. of cols:", ncol(mean_lig_by_position))
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##################################################################
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##################################################################
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#=====================================
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# mCSM-ppi2: Filter interface_dist <10
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#DistCutOff = 10
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#=====================================
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df3_ppi2 = df3[, c("mutationinformation"
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, "position"
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, "interface_dist"
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, "mcsm_ppi2_affinity"
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, "mcsm_ppi2_scaled"
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, "mcsm_ppi2_outcome")]
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df3_ppi2 = df3_ppi2[df3_ppi2["interface_dist"]<DistCutOff,]
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expected_npos = sum(table(df3_ppi2["interface_dist"]<DistCutOff))
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expected_npos
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if ( nrow(df3_ppi2) == expected_npos ){
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cat(paste0("\nPASS:", "interface_dist", " filtered according to criteria:", LigDist_cutoff, angstroms_symbol ))
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}else{
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stop(paste0("\nAbort:", "interface_dist", " could not be filtered according to criteria:", LigDist_cutoff, angstroms_symbol))
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}
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# group by position
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mean_ppi2_by_position <- df3_ppi2 %>%
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dplyr::group_by(position) %>%
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#dplyr::summarize(avg_ppi2 = max(df3_ppi2_num))
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#dplyr::summarize(avg_ppi2 = mean(mcsm_ppi2_outcome))
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#dplyr::summarize(avg_ppi2 = mean(mcsm_ppi2_scaled, na.rm = T))
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dplyr::summarize(avg_ppi2 = mean(mcsm_ppi2_affinity, na.rm = T))
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class(mean_ppi2_by_position)
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# convert to a df
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mean_ppi2_by_position = as.data.frame(mean_ppi2_by_position)
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table(mean_ppi2_by_position$avg_ppi2)
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# REscale b/w -1 and 1
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lig_min = min(mean_ppi2_by_position['avg_ppi2'])
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lig_max = max(mean_ppi2_by_position['avg_ppi2'])
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mean_ppi2_by_position['avg_ppi2_scaled'] = lapply(mean_ppi2_by_position['avg_ppi2']
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, function(x) {
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scales::rescale_mid(x
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, to = c(-1,1)
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, from = c(lig_min,lig_max)
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, mid = 0)
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#, from = c(0,1))
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})
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cat(paste0('Average ppi2 scores:\n'
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, head(mean_ppi2_by_position['avg_ppi2'])
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, '\n---------------------------------------------------------------'
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, '\nAverage ppi2 scaled scores:\n'
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, head(mean_ppi2_by_position['avg_ppi2_scaled'])))
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if ( nrow(mean_ppi2_by_position) == length(unique(df3_ppi2$position)) ){
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cat("\nPASS: Generated average values for ppi2" )
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}else{
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stop(paste0("\nAbort: length mismatch for ppi2 data"))
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}
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max(mean_ppi2_by_position$avg_ppi2); min(mean_ppi2_by_position$avg_ppi2)
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max(mean_ppi2_by_position$avg_ppi2_scaled); min(mean_ppi2_by_position$avg_ppi2_scaled)
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write.csv(mean_ppi2_by_position, outfile_ppi2
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, row.names = F)
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cat("Finished writing file:\n"
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, outfile_ppi2
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, "\nNo. of rows:", nrow(mean_ppi2_by_position)
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, "\nNo. of cols:", ncol(mean_ppi2_by_position))
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# end of script
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#===============================================================
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