Documentation/Nodes/ADMET & Drug Properties

ADMET & Drug Properties

Comprehensive drug property prediction and toxicity assessment toolkit with ADMETLAB, ProTox-III, and Molsoft integration for drug discovery workflows.

ADMET Fundamentals

Understanding key concepts in drug property prediction and toxicity assessment.

ADMET Properties

Key pharmacokinetic and safety properties

  • Absorption (Caco-2 permeability, HIA)
  • Distribution (BBB penetration, PPB)
  • Metabolism (CYP450 inhibition/induction)
  • Excretion (clearance, half-life)
  • Toxicity (hERG, AMES mutagenicity)

Drug-Likeness Rules

Common rules for drug-like molecules

  • Lipinski's Rule of Five
  • Veber's Rule (rotatable bonds, TPSA)
  • Ghose Filter
  • Egan's Rule
  • Muegge's Filter

Prediction Methods

Different approaches to property prediction

  • Machine learning models
  • Quantitative Structure-Activity Relationships (QSAR)
  • Expert systems and rule-based methods
  • Physicochemical calculations
  • Neural network predictions

Node Reference

Detailed documentation for each ADMET and drug property node available in Bioshift.

ADMETLAB Prediction

Comprehensive ADMET property prediction using ADMETLAB web service

Type: admetlab_predictionCategory: Prediction

Key Features

  • •Physicochemical properties (LogP, TPSA, etc.)
  • •Absorption properties (Caco-2, HIA)
  • •Distribution properties (BBB, PPB)
  • •Metabolism properties (CYP inhibition)
  • •Excretion properties (CL, T1/2)
  • •Toxicity properties (hERG, AMES, etc.)
  • •Batch processing support

Input Ports

moleculesmolecules

Molecules for ADMET prediction

Output Ports

admet_datadata

ADMET properties DataFrame

prediction_resultsdata

Detailed prediction results

ADMET Analysis

Analyze and visualize ADMET prediction results

Type: admetlab_analysisCategory: Analysis

Key Features

  • •Property distribution analysis
  • •Drug-likeness evaluation (Lipinski, Veber, etc.)
  • •Multi-property correlation analysis
  • •Interactive radar plots
  • •Lead optimization suggestions

Input Ports

admet_datadata

ADMET prediction results

moleculesmolecules

Original molecules

Output Ports

analysis_reportdata

Comprehensive analysis report

visualizationsimage

Property distribution plots

drug_likenessdata

Drug-likeness assessment

ProTox Prediction

Toxicity prediction using ProTox-III web service

Type: protox_predictionCategory: Toxicity

Key Features

  • •Acute toxicity prediction (LD50)
  • •Organ toxicity prediction
  • •Toxicity target identification
  • •Toxicophore detection
  • •Species-specific predictions
  • •Confidence scores

Input Ports

moleculesmolecules

Molecules for toxicity prediction

Output Ports

toxicity_datadata

Toxicity prediction results

ld50_valuesdata

LD50 values for different species

toxicophoresdata

Identified toxic structural motifs

ProTox Analysis

Analyze and interpret ProTox toxicity predictions

Type: protox_analysisCategory: Analysis

Key Features

  • •Toxicity classification (safe/caution/toxic)
  • •Organ-specific risk assessment
  • •Toxicophore analysis
  • •SAR analysis for toxicity
  • •Risk mitigation suggestions

Input Ports

toxicity_datadata

ProTox prediction results

moleculesmolecules

Original molecules

Output Ports

toxicity_reportdata

Detailed toxicity analysis

safety_assessmentdata

Safety classification

visualizationsimage

Toxicity distribution plots

Molsoft Property Calculator

Calculate molecular properties using Molsoft tools

Type: molsoft_propertiesCategory: Properties

Key Features

  • •LogP and LogS calculations
  • •Solubility predictions
  • •pKa calculations
  • •Molecular weight and formula
  • •Rotatable bonds and H-bond donors/acceptors
  • •TPSA and molecular volume

Input Ports

moleculesmolecules

Molecules for property calculation

Output Ports

propertiesdata

Calculated molecular properties

descriptorsdata

Molecular descriptors

Molsoft Analysis

Analyze Molsoft property calculations and generate insights

Type: molsoft_analysisCategory: Analysis

Key Features

  • •Property distribution analysis
  • •Structure-property relationships
  • •Drug-likeness assessment
  • •Property optimization suggestions
  • •Comparative analysis across molecules

Input Ports

propertiesdata

Molsoft property calculations

moleculesmolecules

Original molecules

Output Ports

property_analysisdata

Property analysis report

optimization_suggestionsdata

Property optimization suggestions

comparison_plotsimage

Property comparison visualizations

External Tool Integration

Bioshift integrates with leading ADMET prediction tools and databases.

ADMETLAB

Comprehensive ADMET prediction platform with web service API integration.

  • • Physicochemical properties
  • • ADMET parameters
  • • Toxicity predictions

ProTox-III

Advanced toxicity prediction tool with organ-specific toxicity assessment.

  • • Acute toxicity (LD50)
  • • Organ toxicity
  • • Toxicophore detection

Molsoft

Molecular property calculation engine with accurate physicochemical predictions.

  • • LogP/LogS calculations
  • • pKa predictions
  • • Drug-likeness filters