Endocrine Homeostasis: Thyroid Receptor (TR) Profile Dashboard

DrugBank database
MolPort database
Python script number 98 to build the frequency distribution graph of the TR 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 (Thyroid Receptor - TR Activation/Interference)
bins_tr = 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_tr = np.array([30.36, 17.71, 8.70, 6.84, 5.35, 4.54, 3.74, 3.14, 3.06, 2.76, 3.40, 2.55, 2.38, 2.04, 1.66, 0.76, 0.68, 0.34, 0.0, 0.0, 0.0])

# 2. Statistical Calculations
mean_val = np.average(bins_tr, weights=freq_tr)
interpolator = PchipInterpolator(bins_tr, freq_tr)
x_fit = np.linspace(0, 1.0, 500)
y_fit = interpolator(x_fit)
y_fit = np.clip(y_fit, 0, None)

# 3. Color Function (TR 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_tr)
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_tr, freq_tr, width=0.04, color=face_colors, edgecolor=edge_colors, linewidth=1.5, zorder=2)
# plt.plot(x_fit, y_fit, color='black', linewidth=2.5, linestyle='-', alpha=0.8, zorder=3)

# 5. Tags and Titles
plt.xlabel('TR Interaction Probability (Thyroid Disruption Risk)', fontsize=12)
plt.ylabel('% Frequency', fontsize=12)
plt.title('Endocrine Homeostasis: Thyroid Receptor (TR) Profile', fontsize=14)

# 6. Structured Legend
legend_elements = [
    Patch(facecolor=mcolors.to_rgba('#008000', 0.6), edgecolor='#008000', label='Inert / 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 TR Disruption (> 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, 35)
plt.tight_layout()

plt.show()