Natural Product Intelligence Platform

Service	{{ s.name }}
{{ row.service }}	{{ s.available ? '✓' : '·' }}

Compound	SMILES	Activity Score	Evidence	Lipinski	PAINS	Source
{{ cp.compound_name \|\| '-' }}	✓ ✗	{{ cp.bioactivity_score?.toFixed(2) }}	{{ cp.evidence_count }}	{{ cp.lipinski ? '✓' : '✗' }}	{{ cp.pains ? '✗' : '✓' }}	{{ src }}

Project	Species	Status	Progress	Actions
{{ task.project_name }}	{{ task.species_name }}	{{ {running:'Running',completed:'Completed',pending:'Pending',failed:'Failed',paused:'Paused',cancelled:'Cancelled'}[task.status] \|\| task.status }}		Details Cancel

🚀 Quick Start

Select Species：Click a species in the left panel on Workflow (e.g. Ginseng, Cat's Whiskers, Coptis)
One-Click Predict：Click the bottom-right 🚀 One-Click Full Pipeline button
Monitor Progress：The 8-step workflow runs top-to-bottom with status and progress per step
View Results：When complete, switch to Analysis for heatmap, PPI network, 3D docking, etc.

📊 8-Step Workflow

Step	Description	Progress Range
1️⃣ Species Mining	Recall bioactives from NPASS/HERB/TCMSP and other sources	0% - 8%
2️⃣ Compound Standardization	Name/SMILES → canonical SMILES + InChIKey	8% - 18%
3️⃣ Preprocessing	Lipinski rules + PAINS filter + drug-likeness	18% - 28%
4️⃣ Strategy A Ligand Similarity	Tanimoto/Morgan/MACCS fingerprint similarity search	28% - 43%
5️⃣ Strategy B Structure Docking	Pharmacophore matching + Vina docking	43% - 58%
6️⃣ Strategy C-F Multi-Strategy	ChEMBL validation + GraphDTA + knowledge graph + concurrent query	58% - 78%
7️⃣ Scoring & Consensus	Multi-strategy weighted scoring + target ranking	78% - 90%
8️⃣ Pathway Enrichment / PPI	KEGG pathway enrichment + STRING PPI network	90% - 100%

📋 Analysis Page

Target Heatmap：Compound-target binding affinity matrix
PPI Network：Protein-protein interactions (drag/zoom)
3D Molecular Docking：Target 3D structure + binding site visualization
Pathway Enrichment：Significantly enriched pathways (-log10 p-value)

⚙️ Manual InputSMILES

Or enter SMILES (comma-separated) on the Workflow page and click Submit Prediction.

⚠️ Notes

First species query may take 10–30s for compound recall (PubChem/ChEMBL API)
3D docking and pathway enrichment may show simulated data until Vina is deployed
KEGG API may be unstable; pathway enrichment may show simulated data
If the page does not update, press Ctrl+F5 to hard refresh
Multiple tasks can run in parallel with independent step tracking

💡 You can skip species selection and enter SMILES or upload a file directly

Manual Input

Upload File

📄

Drop file here or click to upload

支持 .txt / .smi / .csv / .sdf 格式，一行一个SMILES

✓ File parsed successfully Valid分子: {{ uploadedSmilesPreview.valid_compounds }}， Invalid: {{ uploadedSmilesPreview.invalid_compounds }}

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... {{ uploadedSmilesPreview.smiles_list.length - 10 }} more

Strategy A: Ligand-based (Tanimoto)

Strategy B: Structure-based (Vina)

Strategy C: Network-based (PPI)

🤖 v2 Agent (CrewAI+DeepSeek)

💡 v2 agent uses CrewAI multi-agent workflow (DeepSeek API) — more accurate but slower

HTTP

HTTPS

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Description：{{ selectedStep.description }}

Progress：{{ selectedStep.progress }}%

🧪 Compound

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Overall Score

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Confidence score (0-100)

Evidence Level

Source: {{ currentTargetDetail.source }}

Binding Energy (Vina Affinity)

{{ currentTargetDetail.binding_energy }} kcal/mol

gnina CNNScoring

CNN Pose Score

0-1, higher = more reliable pose

CNN Predicted Affinity

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Deep learning prediction

Description

● ChEMBL Validation

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Compound: {{ currentTargetDetail.chembl_activity.chembl_id }} | 靶标: {{ currentTargetDetail.chembl_activity.target_chembl_id }}

● UniProt Protein Info

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Accession: {{ currentTargetDetail.uniprot_info.accession }} | {{ currentTargetDetail.uniprot_info.organism }}

● Literature Validation

✓ Literature supported

Rank

Rank {{ currentTargetDetail.rank }}

📋 System Logs {{ currentTaskLogs.length }} entries {{ logExpanded ? 'Collapse ▼' : 'Expand ▲' }}

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