Off-Target Endocrine Interaction: Glucocorticoid Receptor (GR) Dashboard

DrugBank database
MolPort database
Python script number 99 to build the frequency distribution graph of the GR parameter on DrugBank molecules.
import matplotlib.pyplot as plt
import matplotlib.colors as mcolors
from matplotlib.patches import Patch
import numpy as np
from scipy.interpolate import PchipInterpolator

# 1. Original Data (Glucocorticoid Receptor - GR)
bins_gr = np.array([0, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.7, 0.75, 0.8, 0.85, 0.9, 0.95, 1.0])
freq_gr = np.array([28.32, 20.47, 8.03, 5.69, 3.99, 3.27, 3.10, 2.89, 2.46, 2.34, 2.29, 1.83, 2.12, 1.61, 1.44, 1.15, 1.02, 1.74, 3.14, 3.10, 0.0])

# 2. Statistical Calculations
mean_val = np.average(bins_gr, weights=freq_gr)

# PCHIP interpolation to capture the final spike without artifacts
interpolator = PchipInterpolator(bins_gr, freq_gr)
x_fit = np.linspace(0, 1.0, 500)
y_fit = interpolator(x_fit)
y_fit = np.clip(y_fit, 0, None)

# 3. Color Function (GR Probability Traffic Light)
def get_colors(bins):
    return ['#008000' if b < 0.4 else '#FFD700' if b <= 0.7 else '#B22222' for b in bins]
colors_hex = get_colors(bins_gr)
face_colors = [mcolors.to_rgba(c, alpha=0.60) for c in colors_hex]
edge_colors = [mcolors.to_rgba(c, alpha=0.90) for c in colors_hex]

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

# Draw bars and empirical curve
plt.bar(bins_gr, freq_gr, width=0.04, color=face_colors, edgecolor=edge_colors, linewidth=1.5, zorder=2)

# 5. Tags and Titles
plt.xlabel('GR Interaction Probability (Immunosuppression / Metabolic Risk)', fontsize=12)
plt.ylabel('% Frequency', fontsize=12)
plt.title('Off-Target Endocrine Interaction: Glucocorticoid Receptor (GR)', fontsize=14)

# 6. Structured Legend
legend_elements = [
    Patch(facecolor=mcolors.to_rgba('#008000', 0.6), edgecolor='#008000', label='Non-Interactor / Safe (< 0.4)'),
    Patch(facecolor=mcolors.to_rgba('#FFD700', 0.6), edgecolor='#FFD700', label='Moderate Interference (0.4 - 0.7)'),
    Patch(facecolor=mcolors.to_rgba('#B22222', 0.6), edgecolor='#B22222', label='High GR Affinity (> 0.7)')
]
plt.legend(handles=legend_elements, loc='upper right', framealpha=0.95, fontsize=10)

plt.grid(axis='y', linestyle=':', alpha=0.7, zorder=0)
plt.xlim(-0.05, 1.05)
plt.ylim(0, 32)
plt.tight_layout()

plt.show()