CYP2C19 Substrate Profile Dashboard

DrugBank database
MolPort database
Python script number 47 to build the frequency distribution graph of the CYP2C19_substrate parameter on DrugBank molecules.
import matplotlib.pyplot as plt
from matplotlib.patches import Patch
import numpy as np
from scipy.interpolate import make_interp_spline

# 1. CYP2C19 Substrate data
bin_centers = [0.0, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 
               0.45, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.0]

frequencies = [10.76, 10.64, 7.08, 6.23, 4.89, 3.20, 2.87, 2.67, 3.36, 
               3.84, 2.43, 3.88, 3.92, 3.64, 3.60, 4.09, 5.46, 6.80, 7.32, 3.28, 0.04]

# 2. Smoothing
x_smooth = np.linspace(min(bin_centers), max(bin_centers), 300)
spl = make_interp_spline(bin_centers, frequencies, k=3)
y_smooth = spl(x_smooth)
y_smooth = [val if val > 0 else 0 for val in y_smooth] 

# 3. Colors
colors = []
for val in bin_centers:
    if val < 0.25:
        colors.append('skyblue')
    elif val > 0.75:
        colors.append('darksalmon')
    else:
        colors.append('lightgray')

# 4. Create the chart
plt.figure(figsize=(7, 6))

# Bars
plt.bar(bin_centers, frequencies, width=0.04, color=colors, edgecolor='black', alpha=0.8, label='Data Frequency')

# 5. Tags and Titles
plt.xlabel('Probability of being a CYP2C19 Substrate', fontsize=12)
plt.ylabel('% Frequency', fontsize=12)
plt.title('CYP2C19 Metabolic Pathway Usage', fontsize=14)

# Axle settings
plt.xticks(np.arange(0.0, 1.05, 0.1))
plt.xlim(-0.05, 1.05)
plt.ylim(0, 12)

# 6. Legend
legend_elements = [
    Patch(facecolor='skyblue', edgecolor='black', label='Non-Substrate (Standard)'),
    Patch(facecolor='lightgray', edgecolor='black', label='Partial Contribution'),
    Patch(facecolor='darksalmon', edgecolor='black', label='Major Substrate (Genetics apply)'),
]
plt.legend(handles=legend_elements, loc='upper right', framealpha=0.95, ncol=1, fontsize=10)

plt.grid(axis='y', linestyle='--', alpha=0.5)
plt.tight_layout()

plt.show()