Structure-based designCharlotte HarrisonNature Reviews Drug Discovery
网络基于结构的设计;基於结构的设计;基于结构设计 网络释义 1. 基于结构的设计 moe_百度百科 ...基于结构的设计(Structure-Based Design) 高通量发现技术( High Throughput Discovery) ... baike.baidu.com.cn|基于31个网页 2. 基於结构的设计 Molecular Operating... ... *Structure-Based Design基於结构的设...
Structure-based drug design is the design and optimization of a chemical structure with the goal of identifying a compound suitable for clinical testing — a drug candidate. It is based on knowledge of the drug’s three-dimensional structure and how its shape and charge cause it to interact wi...
1). Although the original leads had only modest affinity for β-lactamases [7], structure-based design has recently led to inhibitors with nanomolar affinities [8], [9], [11] and anti-microbial activity at low μg/ml concentrations [9], [10], [12]. The arylboronic acids vary in ...
Structure-based drug design 相关知识点: 试题来源: 解析 基于结构的药物分子设计,以生物大分子的三维结构,特别是其活性中心的三维结构为出发点,应用高效计算机技术,设计出可与大分子相互识别并较好结合的小分子。基于结构的药物分子设计理念和方法构成了计算机辅助药物设计的重要组成部分。例如从HIV蛋白酶活性中心三维...
JCIM|自动化基于结构的从头药物设计(Automated Structure-Based De Novo Drug Design)最新进展 药物设计是现代药物研发中至关重要的一环,尤其是在应对复杂疾病和新兴传染病方面。传统的药物发现方法往往依赖于已有的药物分子进行优化,而de novo药物设计则是从头开始设计新分子,具有很大的灵活性和创新性。近年来,随着...
We describe some recent advances in the methodology of using electronic structure calculations for materials design. The methods have been developed for the design of ordered metallic alloys and metal alloy catalysts, but the considerations we present are relevant for the atomic-scale computational desig...
2. Structure-Based Drug Design (SBDD) 了解小分子配体识别大分子并与之相互作用的原理在药物研发中具有重要意义[12]。SBDD是指系统地使用结构数据(例如大分子靶标,也称为受体),通常通过实验或通过计算同源性建模获得[13]。目的是构想具有特定静电和立体化学属性的配体,以实现高受体结合亲和力。三维大分子结构的可用...
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In structure-based drug design, the basic goal is to design molecules that fit complementarily to a given binding pocket. Since such computationally modeled molecules may not adopt the intended bound conformation outside the binding pocket, one challenge is to ensure that the designed ligands adopt...