Acute Oral Toxicity (Binary Classification Risk) Dashboard

DrugBank database
MolPort database
Python script number 82 to build the frequency distribution graph of the AOT_c 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 (Acute Oral Toxicity - Categorical)
bins_aoc = 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_aoc = np.array([3.86, 5.73, 3.61, 3.40, 3.10, 3.23, 2.63, 2.59, 2.72, 2.38, 3.18, 2.63, 3.14, 2.55, 3.95, 3.01, 4.93, 6.20, 7.98, 14.27, 14.90])

# 2. Dynamic Statistical Calculations
mean_val = np.average(bins_aoc, weights=freq_aoc)

# PCHIP Interpolation (Empirical Trend)
interpolator = PchipInterpolator(bins_aoc, freq_aoc)
x_fit = np.linspace(0, 1.0, 500)
y_fit = interpolator(x_fit)
y_fit = np.clip(y_fit, 0, None)

# 3. Color Function (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_aoc)

# Apply separate transparencies (Fill at 60%, Border at 90%)
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_aoc, freq_aoc, width=0.04, color=face_colors, edgecolor=edge_colors, linewidth=1.5, zorder=2)

# 5. Tags and Titles
plt.xlabel('Acute Oral Toxicity Probability Score (Categorical Model)', fontsize=12)
plt.ylabel('% Frequency', fontsize=12)
plt.title('Acute Oral Toxicity (Binary Classification Risk)', fontsize=14)

# 6. Structured Legend
legend_elements = [
    Patch(facecolor=mcolors.to_rgba('#008000', 0.6), edgecolor='#008000', label='Low Probability (< 0.4)'),
    Patch(facecolor=mcolors.to_rgba('#FFD700', 0.6), edgecolor='#FFD700', label='Moderate Probability (0.4 - 0.7)'),
    Patch(facecolor=mcolors.to_rgba('#B22222', 0.6), edgecolor='#B22222', label='High Probability (> 0.7)')
]
plt.legend(handles=legend_elements, loc='upper left', framealpha=0.95, fontsize=10)

plt.grid(axis='y', linestyle=':', alpha=0.7, zorder=0)
plt.xlim(-0.05, 1.05)
plt.ylim(0, 16)
plt.tight_layout()

plt.show()