Applied workflow
NeuPharma is the molecule-to-circuit workflow layer built on top of oNeura. Its job is to turn a physics-native neural simulation stack into a usable neuropharmacology and drug-discovery workflow for compound screening, mechanistic hypothesis generation, and assay-specific studies.
The core idea is simple: keep the chemistry, pharmacology, neural state, and behavioral readout inside one coherent system instead of stitching together disconnected tools and spreadsheets.
Workflow
Start from explicit molecules, curated structures, or SMILES input rather than abstract feature vectors.
Use docking, MM-GBSA rescoring, and occupancy-oriented calibration to estimate the plausible pharmacology path.
Translate receptor or conductance effects into changes in neural state, transmitter dynamics, or circuit excitability.
Measure the impact in closed-loop neural tasks, organism-style assays, and benchmarked behavioral surfaces.
Prioritize compounds, generate mechanistic hypotheses, and package study outputs around the strongest validated workflows.
The local stack already contains explicit molecule construction, SMILES parsing, docking, MM-GBSA rescoring, ADMET support, and Rust-native molecular dynamics components. Public demos currently show the neural and assay side most clearly, while the molecule interface is being exposed more selectively.
NeuPharma organizes those chemistry and pharmacology primitives into a workflow: ingest compounds, estimate target engagement, map occupancy or conductance effects into neural simulations, and produce screening or prioritization outputs that connect chemistry to assay behavior.
NeuPharma is focused on neuropharmacology and CNS-oriented simulation workflows. It is a mechanistic bridge from compounds to simulated neural and assay readouts, not a universal ground-truth model of all biology.
Why now
Workflow outputs
Current public baseline
oNeura already shows live Hodgkin-Huxley dynamics in the browser, measured Pong benchmarks, and fly-brain-scale assays on the Rust + CUDA runtime. NeuPharma extends that same stack upstream into compound definition, target scoring, and pharmacology-aware simulation workflows.
The key boundary on the public site is visibility, not a separate engine: the neural and assay surfaces are exposed more fully today than the molecule interface, and this page keeps the workflow tied to the measured parts of the stack.
Near-term use is compound triage, mechanistic hypothesis generation, and study-specific assay work where chemistry, pharmacology, and circuit effects need to be traced inside one system.