Endocrine Disruption: Androgen Receptor (AR) Interaction Dashboard

DrugBank database
MolPort database
Python script number 86 to build the frequency distribution graph of the AR 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 (Androgen Receptor - Endocrine Disruption)
bins_ar = 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_ar = np.array([37.15, 19.07, 7.90, 4.97, 3.69, 2.97, 4.03, 2.76, 2.17, 1.95, 2.00, 1.23, 0.93, 1.19, 1.02, 0.59, 1.70, 2.42,
                 2.21, 0.04, 0.0])

# 2. Dynamic Statistical Calculations
mean_val = np.average(bins_ar, weights=freq_ar)

# PCHIP Interpolation (Negative Exponential Empirical Trend)
interpolator = PchipInterpolator(bins_ar, freq_ar)
x_fit = np.linspace(0, 1.0, 500)
y_fit = interpolator(x_fit)
y_fit = np.clip(y_fit, 0, None)

# 3. Color Function (AR 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_ar)

# Apply independent transparencies
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 trend line
plt.bar(bins_ar, freq_ar, width=0.04, color=face_colors, edgecolor=edge_colors, linewidth=1.5, zorder=2)

# 5. Tags and Titles
plt.xlabel('Androgen Receptor Binding Probability (EDC Potential)', fontsize=12)
plt.ylabel('% Frequency', fontsize=12)
plt.title('Endocrine Disruption: Androgen Receptor (AR) Interaction', fontsize=14)

# 6. Structured Legend
legend_elements = [
    Patch(facecolor=mcolors.to_rgba('#008000', 0.6), edgecolor='#008000', label='Non-Receptor / Safe (< 0.4)'),
    Patch(facecolor=mcolors.to_rgba('#FFD700', 0.6), edgecolor='#FFD700', label='Weak/Moderate Interaction (0.4 - 0.7)'),
    Patch(facecolor=mcolors.to_rgba('#B22222', 0.6), edgecolor='#B22222', label='AR Disruptor / Binder (> 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, 40)
plt.tight_layout()

plt.show()