Case Study: Risperidone

EMA IMPD/CTD preclinical analysis of the generic antipsychotic. Full ICH M3(R2) package computed in 105 milliseconds. Theta triplet auto-registered to the msq knowledge graph.

Risperidone is the WHO International Nonproprietary Name (INN). Patent expired 2007 (US) / 2008 (EU). SMILES from PubChem CID 5073.

C1=CC2=C(C=C1F)C(=O)N(C=N2)CCCC1=NN2C(=N1)CC1=CC=CC=C1C2=O

2.199 , 5.494 , 4.237

theta_RX theta_RY theta_RZ

12 qubits · 105 ms · EMA IMPD framework · 23 March 2026

ICH M3(R2) Categories

Primary PharmacologyCompleted

Safety Pharmacology (ICH S7A)Completed

ADME / ToxicokineticsCompleted

General ToxicologyCompleted

Genotoxicity (ICH S2)Completed

Reproductive Toxicology (ICH S5)Completed

Key Safety Signals

Molecular Weight

410.49

LogP

3.27

partition coefficient

TPSA

61.94

angstrom sq

hERG Risk

Flagged

cardiac safety signal

Ames Test

Negative

non-mutagenic

Computation

105

milliseconds

The hERG flag is consistent with Risperidone's known QT prolongation risk documented in its FDA label. The mosaeQ platform identified this signal computationally from structure alone.

How It Works

Input SMILES

Paste or draw molecular structure. PubChem auto-resolves names to SMILES.

NEMP Sphere Mapping

LogP to theta_RX, TPSA to theta_RY, molecular weight to theta_RZ. Quantum gate rotations on the Bloch sphere.

Quantum Circuit Execution

12 qubits. Banach-Tarski decomposition into 2,048 non-Euclidean segments. Grover search for pharmacokinetic parameters.

ICH M3(R2) Report

Six categories computed in parallel across 12 regulatory frameworks.

Theta Auto-Registration

Theta triplet and safety profile saved to the msq knowledge graph. Every computation grows the registry.

Theta Registration (RDF/Turtle)

@prefix msq:  <https://msq.mosaeq.com/ontology/> .
@prefix msqc: <https://msq.mosaeq.com/compound/> .

msqc:risperidone
    a msq:DrugApproved ;
    msq:smiles          "C1=CC2=C(C=C1F)..." ;
    msq:theta_RX        "2.199"^^xsd:decimal ;
    msq:theta_RY        "5.494"^^xsd:decimal ;
    msq:theta_RZ        "4.237"^^xsd:decimal ;
    msq:molecularWeight "410.49"^^xsd:decimal ;
    msq:logP            "3.27"^^xsd:decimal ;
    msq:qubits          "12"^^xsd:integer ;
    msq:regulatoryStatus "approved" ;
    msq:computedBy      <https://mosaeq.com> .

Theta Neighbors

Compounds with theta values near (2.199, 5.494, 4.237) share physicochemical topology. As the registry grows, theta-neighbor queries return structurally related compounds for read-across, enabling safety profiling of novel antipsychotics and orphan neurological drugs.

Compute your compound's theta

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