SuperDRUG2

SuperDRUG2 database is a unique, one-stop resource for approved/marketed drugs, containing more than 4,600 active pharmaceutical ingredients. We annotated drugs with regulatory details, chemical structures (2D and 3D), dosage, biological targets, physicochemical properties, external identifiers, side-effects and pharmacokinetic data. Different search mechanisms allow navigation through the chemical space of approved drugs. A 2D chemical structure search is provided in addition to a 3D superposition feature that superposes a drug with ligands already known to be found in the experimentally determined protein-ligand complexes. For the first time, we introduced simulation of "physiologically-based" pharmacokinetics of drugs. Our interaction check feature not only identifies potential drug-drug interactions but also provides alternative recommendations for elderly patients.

SuperDRUG2数据库（SuperDRUG2 database）是一款独具特色的一站式获批/上市药物资源库，收录超过4600种活性药物成分。本库针对收录药物完成多维度注释，涵盖监管详情、化学结构（二维及三维）、给药剂量、生物靶点、理化性质、外部标识符、不良反应及药代动力学数据。平台搭载多种检索机制，支持用户浏览获批药物的化学空间。除提供二维化学结构检索功能外，还配备三维结构叠加模块，可将目标药物与实验测定的蛋白质-配体复合物中已知配体进行结构叠加。本库首次引入药物「基于生理的」药代动力学模拟功能。其药物相互作用核查模块不仅可识别潜在的药物-药物相互作用，还可为老年患者提供替代用药建议。

搜集汇总

背景与挑战

背景概述

SuperDRUG2是一个全面的已批准/上市药物数据库，包含4,600多种活性成分，提供丰富的药物信息如化学结构、生物靶标和药代动力学数据，并具备独特的3D叠加和药物相互作用检查功能。