Glossary

ADMET & Pharmacology

ADMET

Absorption, Distribution, Metabolism, Excretion, and Toxicity. The five categories of properties that determine whether a drug candidate is viable for clinical development. FluxMateria's ADMET module predicts all five.

BBB (Blood-Brain Barrier)

The selective barrier between blood and the central nervous system. BBB permeability determines whether a compound can reach brain targets. FluxMateria predicts BBB penetration with 81.8% accuracy.

Caco-2 Permeability

A measure of intestinal absorption based on the Caco-2 cell line assay. High Caco-2 permeability suggests good oral absorption. Reported as apparent permeability (Papp) in cm/s.

CYP Inhibition

Cytochrome P450 enzyme inhibition. CYP enzymes (especially CYP3A4, CYP2D6, CYP2C9) metabolize most drugs. Inhibiting them can cause drug-drug interactions. FluxMateria screens for CYP inhibition risk.

DILI (Drug-Induced Liver Injury)

Hepatotoxicity caused by drug compounds. A leading cause of drug withdrawal from market. FluxMateria predicts DILI risk with 73.8% accuracy using a similarity ensemble on 143K ChEMBL36 compounds.

hERG

Human Ether-à-go-go-Related Gene. The hERG potassium channel is critical for cardiac function. hERG inhibition can cause fatal cardiac arrhythmias (QT prolongation). Screening for hERG risk is a standard safety requirement.

logP

Logarithm of the partition coefficient between octanol and water. Measures lipophilicity — a key determinant of absorption, distribution, and membrane permeability. Drug-like molecules typically have logP between 1 and 5.

PPB (Plasma Protein Binding)

The fraction of drug bound to plasma proteins (primarily albumin). Highly bound drugs have less free drug available for pharmacological effect. FluxMateria predicts PPB with 12.88% MAE.

SMILES

Simplified Molecular Input Line Entry System. A text notation for molecular structures. Example: CC(=O)Nc1ccc(O)cc1 represents acetaminophen.

Materials Science

Band Gap

The energy difference between the valence band and conduction band in a material. Determines whether a material is a metal (0 eV), semiconductor (0.1–4 eV), or insulator (>4 eV). Measured in electron volts (eV).

Debye Temperature

The temperature at which all vibrational modes of a crystal lattice are excited. Related to material hardness and thermal conductivity. Measured in Kelvin (K).

Dielectric Constant

A measure of a material's ability to store electrical energy in an electric field. Important for capacitors, gate oxides, and optical applications. Both static and optical (high-frequency) values are relevant.

Effective Mass

The apparent mass of an electron or hole in a crystal lattice, reflecting how the band structure affects carrier mobility. Expressed as a multiple of the free electron mass (m₀).

Formation Energy

The energy change when a compound is formed from its constituent elements. Negative formation energy indicates a thermodynamically stable compound. Measured in eV/atom.

Chemistry

Activation Barrier

The minimum energy required for a chemical reaction to proceed. Higher barriers mean slower reactions. FluxMateria predicts barriers with 5.72 kJ/mol MAE. Measured in kJ/mol.

Reaction Mechanism (SN1/SN2/E1/E2)

SN1: Unimolecular nucleophilic substitution (two-step, carbocation intermediate). SN2: Bimolecular nucleophilic substitution (one-step, backside attack). E1: Unimolecular elimination. E2: Bimolecular elimination. FluxMateria predicts the dominant mechanism with 100% accuracy on the validated benchmark.

Solvation Free Energy

The free energy change when a molecule is transferred from gas phase to solution. Determines solubility and solution-phase reactivity. Measured in kJ/mol or kcal/mol.

FluxMateria Concepts

Confidence Indicator

A per-prediction signal that tells you how much to trust a result. High: reliable for screening decisions. Medium: informative, verify experimentally for critical decisions. Low: outside reliable prediction space, use with caution. See FAQ for interpretation guidance.

Decision Packet

A FluxMateria export containing predictions, confidence indicators, comparison tables, and full methodology provenance. Designed to answer "why did we pick this?" months later. Available as PDF or structured data.

Inverse Search

A FluxMateria capability that reverses the typical workflow: instead of "predict properties for this molecule," you define target properties and FluxMateria finds candidates that match. Unique to FluxMateria.

Physics-Only

FluxMateria's core approach: all predictions derive from fundamental physics (molecular geometry and physical constants) rather than statistical models. This means no training data, no fitted parameters, and no domain where the model "hasn't seen enough examples."

Workspace

FluxMateria's project management layer. Organizes runs into projects, enables side-by-side comparison, tracks version history, and produces auditable decision packets.