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Description Quality-of-life refactor to facilitate pymc-devs/pymc-extras#532 ...

他汀类药物不仅通过抑制HMG-CoA还原酶（HMGCR）阻断胆固醇合成，还能凭借疏水性（logP值决定）直接嵌入脂筏。 瑞士ADME平台计算显示，亲脂性他汀（如辛伐他汀logP=4.7）更易破坏脂筏结构，而亲水性他汀（如瑞舒伐他汀logP=1.6）主要影响水相环境。

Discover how AI-powered ADMET modeling can enable the prediction of toxicity and pharmacokinetics with depth, transparency ...

Predicting the structures of metabolites formed in humans can provide advantageous insights for the development of drugs and other compounds. Here we present GLORYx, which integrates machine ...

黄褐斑作为常见的获得性色素沉着疾病，当前临床主要依赖氨甲环酸 (Tranexamic Acid, TXA)进行治疗。然而传统给药方式面临两难困境：口服和病灶内注射虽有效，但伴随血栓形成等全身性风险；而外用制剂又因TXA分子强亲水性 (logP = -1.6)导致皮肤渗透差、滞留时间短。这种"有效的不安全，安全的难见效 ...

The Next Step Forward in Multimodal LLM Alignment. Contribute to Kwai-YuanQi/MM-RLHF development by creating an account on GitHub.

To understand the benefits and drawbacks of 3D combinatorial and deep learning generators, a novel benchmark was created focusing on the recreation of important protein–ligand interactions and 3D ...