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Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
画面分为三区：左（杀虫剂）、中（杀菌剂）、右（除草剂）； 每区展示1–2个典型分子结构（线型骨架+立体构象简图）： 杀虫剂：吡虫啉（氯代吡啶 + 胍基）→ 作用于昆虫nAChR受体； 杀菌剂：嘧菌酯（甲氧基丙烯酸酯 + 嘧啶环）→ 抑制Cyt bc₁复合物； 除草剂：唑啉草酯（苯并噁唑啉酮 + 三唑环）→ 抑制ACC酶； 背景为农田生态场景：绿色作物、少量害虫/病菌图标（用显微镜放大框展示靶标酶活性位点）； 底部横幅标注：“高效·低残留·精准靶向” + 绿色农药认证标志（如EU Ecolabel）； 风格：科技农业插画风（清新自然色调：叶绿#4CAF50，土壤棕#795548，分子用亮黄#FFEB3B高亮氮环）。
画面分为三区：左（杀虫剂）、中（杀菌剂）、右（除草剂）； 每区展示1–2个典型分子结构（线型骨架+立体构象简图）： 杀虫剂：吡虫啉（氯代吡啶 + 胍基）→ 作用于昆虫nAChR受体； 杀菌剂：嘧菌酯（甲氧基丙烯酸酯 + 嘧啶环）→ 抑制Cyt bc₁复合物； 除草剂：唑啉草酯（苯并噁唑啉酮 + 三唑环）→ 抑制ACC酶； 背景为农田生态场景：绿色作物、少量害虫/病菌图标（用显微镜放大框展示靶标酶活性位点）； 底部横幅标注：“高效·低残留·精准靶向” + 绿色农药认证标志（如EU Ecolabel）； 风格：科技农业插画风（清新自然色调：叶绿#4CAF50，土壤棕#795548，分子用亮黄#FFEB3B高亮氮环）。
中央突出一个三维分子结构（如喜树碱中的喹啉环，或吉非替尼中的喹唑啉骨架），用球棍模型+高亮氮原子（蓝色）； 围绕中心分子分布多个上市药物分子缩略图（如：奥氮平→吩噻嗪类；伊马替尼→吡啶+嘧啶；利伐沙班→吗啉酮+氯苯），标注名称与治疗领域（抗肿瘤/精神/抗凝）； 背景为人体靶点示意图：如EGFR激酶活性口袋（PDB 1M17结构简化版），显示氮杂芳烃与关键氨基酸（Asp855, Met793）形成氢键/π-π堆积； 左下角添加统计标签：“>80% 小分子药物含氮杂环”（引用文献[10–12]）； 风格：专业SCI插图风（扁平化+科学配色：深蓝/紫/绿主调，氮原子统一为#1E90FF）。
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
画面分为三区：左（杀虫剂）、中（杀菌剂）、右（除草剂）； 每区展示1–2个典型分子结构（线型骨架+立体构象简图）： 杀虫剂：吡虫啉（氯代吡啶 + 胍基）→ 作用于昆虫nAChR受体； 杀菌剂：嘧菌酯（甲氧基丙烯酸酯 + 嘧啶环）→ 抑制Cyt bc₁复合物； 除草剂：唑啉草酯（苯并噁唑啉酮 + 三唑环）→ 抑制ACC酶； 背景为农田生态场景：绿色作物、少量害虫/病菌图标（用显微镜放大框展示靶标酶活性位点）； 底部横幅标注：“高效·低残留·精准靶向” + 绿色农药认证标志（如EU Ecolabel）； 风格：科技农业插画风（清新自然色调：叶绿#4CAF50，土壤棕#795548，分子用亮黄#FFEB3B高亮氮环）。
画面分为三区：左（杀虫剂）、中（杀菌剂）、右（除草剂）； 每区展示1–2个典型分子结构（线型骨架+立体构象简图）： 杀虫剂：吡虫啉（氯代吡啶 + 胍基）→ 作用于昆虫nAChR受体； 杀菌剂：嘧菌酯（甲氧基丙烯酸酯 + 嘧啶环）→ 抑制Cyt bc₁复合物； 除草剂：唑啉草酯（苯并噁唑啉酮 + 三唑环）→ 抑制ACC酶； 背景为农田生态场景：绿色作物、少量害虫/病菌图标（用显微镜放大框展示靶标酶活性位点）； 底部横幅标注：“高效·低残留·精准靶向” + 绿色农药认证标志（如EU Ecolabel）； 风格：科技农业插画风（清新自然色调：叶绿#4CAF50，土壤棕#795548，分子用亮黄#FFEB3B高亮氮环）。
中央突出一个三维分子结构（如喜树碱中的喹啉环，或吉非替尼中的喹唑啉骨架），用球棍模型+高亮氮原子（蓝色）； 围绕中心分子分布多个上市药物分子缩略图（如：奥氮平→吩噻嗪类；伊马替尼→吡啶+嘧啶；利伐沙班→吗啉酮+氯苯），标注名称与治疗领域（抗肿瘤/精神/抗凝）； 背景为人体靶点示意图：如EGFR激酶活性口袋（PDB 1M17结构简化版），显示氮杂芳烃与关键氨基酸（Asp855, Met793）形成氢键/π-π堆积； 左下角添加统计标签：“>80% 小分子药物含氮杂环”（引用文献[10–12]）； 风格：专业SCI插图风（扁平化+科学配色：深蓝/紫/绿主调，氮原子统一为#1E90FF）。
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
中央突出一个三维分子结构（如喜树碱中的喹啉环，或吉非替尼中的喹唑啉骨架），用球棍模型+高亮氮原子（蓝色）； 围绕中心分子分布多个上市药物分子缩略图（如：奥氮平→吩噻嗪类；伊马替尼→吡啶+嘧啶；利伐沙班→吗啉酮+氯苯），标注名称与治疗领域（抗肿瘤/精神/抗凝）； 背景为人体靶点示意图：如EGFR激酶活性口袋（PDB 1M17结构简化版），显示氮杂芳烃与关键氨基酸（Asp855, Met793）形成氢键/π-π堆积； 左下角添加统计标签：“>80% 小分子药物含氮杂环”（引用文献[10–12]）； 风格：专业SCI插图风（扁平化+科学配色：深蓝/紫/绿主调，氮原子统一为#1E90FF）。
画面分为三区：左（杀虫剂）、中（杀菌剂）、右（除草剂）； 每区展示1–2个典型分子结构（线型骨架+立体构象简图）： 杀虫剂：吡虫啉（氯代吡啶 + 胍基）→ 作用于昆虫nAChR受体； 杀菌剂：嘧菌酯（甲氧基丙烯酸酯 + 嘧啶环）→ 抑制Cyt bc₁复合物； 除草剂：唑啉草酯（苯并噁唑啉酮 + 三唑环）→ 抑制ACC酶； 背景为农田生态场景：绿色作物、少量害虫/病菌图标（用显微镜放大框展示靶标酶活性位点）； 底部横幅标注：“高效·低残留·精准靶向” + 绿色农药认证标志（如EU Ecolabel）； 风格：科技农业插画风（清新自然色调：叶绿#4CAF50，土壤棕#795548，分子用亮黄#FFEB3B高亮氮环）。
画面分为三区：左（杀虫剂）、中（杀菌剂）、右（除草剂）； 每区展示1–2个典型分子结构（线型骨架+立体构象简图）： 杀虫剂：吡虫啉（氯代吡啶 + 胍基）→ 作用于昆虫nAChR受体； 杀菌剂：嘧菌酯（甲氧基丙烯酸酯 + 嘧啶环）→ 抑制Cyt bc₁复合物； 除草剂：唑啉草酯（苯并噁唑啉酮 + 三唑环）→ 抑制ACC酶； 背景为农田生态场景：绿色作物、少量害虫/病菌图标（用显微镜放大框展示靶标酶活性位点）； 底部横幅标注：“高效·低残留·精准靶向” + 绿色农药认证标志（如EU Ecolabel）； 风格：科技农业插画风（清新自然色调：叶绿#4CAF50，土壤棕#795548，分子用亮黄#FFEB3B高亮氮环）。
Scientific infographic illustrating an AI-driven closed-loop framework for virtual molecular library construction, showing the adaptive cycle of “Representation – Generation – Prediction – Feedback”. Central theme: artificial intelligence empowering drug discovery and molecular design. The diagram is a circular workflow structure centered on the AI virtual molecular library system. Left module: Representation Learning, visualized with neural network icons, molecular graphs, protein structures, and amino acid sequence symbols, representing molecular and protein feature embeddings. Upper-right module: Molecular Generation, showing diffusion or VAE-like model generating diverse small molecules, arrows indicating exploration of chemical space, novelty, and synthesizability constraints. Lower-right module: Property Prediction, containing ADMET, activity, and selectivity metrics represented by radar charts or data panels, feeding results back to the representation module to close the loop. Bottom section: Evolution from virtual to drug-like molecular libraries, shown as a smooth gradient arrow with multi-objective optimization icons balancing drug-likeness and diversity. Right-side branch: Pretrained models for new target ligand design, divided into three submodules—small molecule pretraining, protein pretraining, and cross-modal pretraining (protein–ligand interaction)—depicting embedding fusion or contrastive learning in shared latent space. No human figures, only abstract scientific symbols and molecular visuals. Style: flat vector scientific infographic, modern and minimalistic, clear logical flow, smooth connections between modules. Color scheme: blue for AI and representation, orange-yellow for generation, green for prediction; background light gray or white. Typography: clean sans-serif labels, concise annotations. High resolution (≥600 dpi), suitable for journal publication, ultra-clear, balanced layout, professional academic tone.
画面分为三区：左（杀虫剂）、中（杀菌剂）、右（除草剂）； 每区展示1–2个典型分子结构（线型骨架+立体构象简图）： 杀虫剂：吡虫啉（氯代吡啶 + 胍基）→ 作用于昆虫nAChR受体； 杀菌剂：嘧菌酯（甲氧基丙烯酸酯 + 嘧啶环）→ 抑制Cyt bc₁复合物； 除草剂：唑啉草酯（苯并噁唑啉酮 + 三唑环）→ 抑制ACC酶； 背景为农田生态场景：绿色作物、少量害虫/病菌图标（用显微镜放大框展示靶标酶活性位点）； 底部横幅标注：“高效·低残留·精准靶向” + 绿色农药认证标志（如EU Ecolabel）； 风格：科技农业插画风（清新自然色调：叶绿#4CAF50，土壤棕#795548，分子用亮黄#FFEB3B高亮氮环）。
画面分为三区：左（杀虫剂）、中（杀菌剂）、右（除草剂）； 每区展示1–2个典型分子结构（线型骨架+立体构象简图）： 杀虫剂：吡虫啉（氯代吡啶 + 胍基）→ 作用于昆虫nAChR受体； 杀菌剂：嘧菌酯（甲氧基丙烯酸酯 + 嘧啶环）→ 抑制Cyt bc₁复合物； 除草剂：唑啉草酯（苯并噁唑啉酮 + 三唑环）→ 抑制ACC酶； 背景为农田生态场景：绿色作物、少量害虫/病菌图标（用显微镜放大框展示靶标酶活性位点）； 底部横幅标注：“高效·低残留·精准靶向” + 绿色农药认证标志（如EU Ecolabel）； 风格：科技农业插画风（清新自然色调：叶绿#4CAF50，土壤棕#795548，分子用亮黄#FFEB3B高亮氮环）。
中央突出一个三维分子结构（如喜树碱中的喹啉环，或吉非替尼中的喹唑啉骨架），用球棍模型+高亮氮原子（蓝色）； 围绕中心分子分布多个上市药物分子缩略图（如：奥氮平→吩噻嗪类；伊马替尼→吡啶+嘧啶；利伐沙班→吗啉酮+氯苯），标注名称与治疗领域（抗肿瘤/精神/抗凝）； 背景为人体靶点示意图：如EGFR激酶活性口袋（PDB 1M17结构简化版），显示氮杂芳烃与关键氨基酸（Asp855, Met793）形成氢键/π-π堆积； 左下角添加统计标签：“>80% 小分子药物含氮杂环”（引用文献[10–12]）； 风格：专业SCI插图风（扁平化+科学配色：深蓝/紫/绿主调，氮原子统一为#1E90FF）。