Contents

How To & FAQ

• General
• Starting a new project & Importing data
• Training
• Labeling, Searching & Filtering
• Ranking & Sorting
• Plotting
• Reporting
• Special compound classes

User Manual

Data Sources

• History
• Projects
• Substituents
• Trainable Libraries
• Classic Training
• Databases

Spreadsheet View

• File Menu
• Edit Menu
• Column Menu
• Lists Menu
• Calculate Menu
• Fragmentate Menu
• Utilities Menu
• Plotting Menu
• Reports Menu

Prediction Modules

• Module View
• Trainable Models

• Absolv
  • Absolv
  • Equations
• Acute Toxicity
  • Acute Toxicity Categories
  • Hazards
  • LD50
• Aquatic Toxicity
  • Aquatic Toxicity
• Blood-Brain Barrier Permeability
  • BBB
  • LogBB
  • LogPS
• Boiling Point/Vapor Pressure
• Distribution
  • Protein Binding
  • Vd
• Endocrine System Disruption
  • Estrogen Receptor
• Genotoxicity
  • Mutagenicity (Ames Test)
• Health Effects
• hERG Inhibition
  • hERG IC50
  • hERG Inhibitors
• Impurity Profiling
• Irritation
  • Eye Irritation
  • Skin Irritation
• LogD
• LogP
  • ACD/LogP Classic
  • ACD/LogP GALAS
  • Consensus LogP
• MRDD
• Oral Bioavailability
  • Active Transport
  • Bioavailability
• P-gp Specificity
  • P-gp Efflux Ratio
  • P-gp IC50
  • P-gp Inhibitors
  • P-gp Substrates
• P450 Inhibitors
• P450 Substrates
• Passive Absorption
  • Absorption
  • Caco-2
• PhysChem
• PK Explorer
• pKa
  • ACD/pKa Classic
  • ACD/pKa GALAS
• Regioselectivity of Metabolism
  • CYP1A2 Regioselectivity
  • CYP2C19 Regioselectivity
  • CYP2C9 Regioselectivity
  • CYP2D6 Regioselectivity
  • CYP3A4 Regioselectivity
  • HLM Regioselectivity
• Sigma
• Solubility in DMSO
• Water Solubility
  • ACD/LogS₀ GALAS
  • ACD/Qualitative Solubility GALAS
  • LogS

• Tutorials
  • ACD/pKa GALAS Tutorial
  • PK Explorer Tutorial

Structure Designer

• Overview & Interface
• Tutorial