为什么值得关注

该平台在一个 Streamlit 应用中集成了 13 种交互式工具——包括前向/后向链专家系统、AR/VR 三维导出以及语音激活的 AI 实验室助手，为结构生物信息学提供了全面且现代化的界面。

适合谁使用

计算生物学与结构生物学研究人员
生物信息学与药物发现科学家
学习蛋白质科学的医学及研究生
评估计算机模拟药物相互作用的制药研究人员

典型使用场景

计算机模拟突变效应分析（如 TP53 R273H），包含热力学和空间位阻评分
将 FDA 批准药物虚拟对接至靶点结合口袋
从 PubMed/bioRxiv 进行文献挖掘，并利用大语言模型生成摘要
利用角色驱动的可解释 AI（从初学者到研究者级别）进行教育演示

项目优势

模块化架构，包含 13 个专用视图涵盖突变、对接、推理和知识图谱
双符号 AI 引擎（前向/后向链）并提供交互式推理追踪可视化
集成外部 API（AlphaFold、UniProt、NCBI PubMed）实现实时数据获取
语音激活 AI 助手和 AR/VR 三维模型导出（.OBJ）以支持沉浸式分析

使用前须知

明确声明不用于临床诊断或治疗规划
完整的大语言模型功能需要外部 API 密钥（Groq 或 Gemini），但提供离线备用方案
计算预测（ΔΔG、对接亲和力）基于模拟，缺乏实验验证基准

README 快速开始

🧬 ProteonIQ

Explainable Protein Intelligence & In-Silico Structural Bioinformatics Platform

⚡ Overview

ProteonIQ is a next-generation computational biology platform engineered to bridge the gap between 3D macromolecular structures, clinical genomics, symbolic AI rule engines, and multi-provider Large Language Models (Groq LLaMA-3.3 70B & Google Gemini 2.5 Flash).

Inspired by modern bioinformatics interfaces like biotx.ai and Pixl.bio, ProteonIQ combines deep obsidian dark modes, terminal data styling, glowing ATGC sequence strips, and 13 modular interactive toolkits.

🔥 Key Features

1. 🧬 In-Silico 3D Mutation Impact Simulator

Residue Substitution Engine: Select any wild-type residue and target amino acid mutation (e.g. TP53 R273H).
Thermodynamic Predictor: Computes free energy shifts ($\Delta\Delta G$ kcal/mol), hydrophobic deltas, and side-chain steric clash scores.
Clinical Hotspot Mapping: Detects known pathogenic mutation hotspots (e.g. EGFR T790M, BRCA1 C61G) with real-time risk indicators.
3D Mutant Viewer: Visualizes target residue positions directly on 3Dmol.js WebGL structures.

2. 💊 Virtual Drug Docking Sandbox

Ligand-Target Interface: Dock FDA-approved drugs and small molecules (e.g. Erlotinib, Olaparib, Nutlin-3a, APR-246) into active site binding pockets.
Affinity & Kinetics Engine: Computes binding free energy ($\Delta G$ kcal/mol), inhibition constants ($K_i$ in nM), hydrogen bond counts, and interacting contact residue maps.
SMILES & Active Site Data: Real-time small-molecule structure visualization and binding pocket metrics.

3. 🎙️ Voice-Activated AI Lab Assistant

Web Speech API: Hands-free voice recognition allowing users to speak queries directly into the microphone.
Command Engine: Preset voice commands ("Summarize TP53", "Explain drug targets", "Mutation hotspots").
Text-to-Speech (TTS): Built-in SpeechSynthesis audio engine for spoken AI explanations.

4. 📰 Live PubMed & bioRxiv Literature Stream

NCBI Entrez eUtils Integration: Live querying of 2026 biomedical peer-reviewed papers.
LLM Abstract Summarizer: Single-click paper summarizer deriving core findings, biolog

ProteonIQ