基于配体的药物设计(Ligand‐based drug design, LBDD)
基于配体的药物设计（LBDD）：在生物靶点结构未知的情况下，通过研究与靶点具有特异性结合配体的结构信息，发现先导化合物的方法。 量衣裁衣。 基于配体的药物设计（LBDD）： 分子相似性（molecularsimilarity）的概念最早于十九世纪八九十年代的早期，是现在许多虚拟筛选技术的理论基础。 相似性原理指出，总体相似的分子应具有相似的生物活性。 相似性搜索主要有以下三类： 描述符 (descriptors)是分子相似性方法中的基本要素。 目前已经有大量的描述符应用于 …
Ligand-based drug design (LBDD) - ScienceDirect
2022年1月1日 · The ligand-based drug design (LBDD) and structure-based drug design (SBDD) are the techniques used for the hit identification in the drug design process. In the ligand-based drug design method, the structure of the drug target is not known and the prediction of the structure was done through the homology modeling of the receptor.
计算机辅助药物设计（三） - 知乎专栏
基于配体的药物设计 （LBDD） 基本原理. 基于配体的药物设计（Ligand-based Drug Design，LBDD）是药物研发中的一种方法，主要依赖于已知的配体（通常是具有活性的小分子化合物或药物）来指导新药的发现与设计。这种方法利用已知配体的结构信息，通过比较、模拟或改造等策略来设计新的候选药物分子。
JDDT深度报道药物研发的三种方法：虚拟筛选、分子对接和QSAR
基于结构的药物设计 （SBDD）和 基于配体的药物设计 （LBDD）是 计算机辅助药物设计 （CADD）在现代药物发现和开发中应用的两种基本方法。 虚拟筛选 作为高通量筛选（HTS）识别潜在生物活性化合物的重要工具，已在药物研发中得到广泛的应用。 分子对接 可用于基于生物结构的新配体虚拟筛选，在药物研发中可用于寻找靶点，识别和优化先导化合物。 因此，分子对接是SBDD的一种，在新药分子的合理设计中起着重要的作用。 定量构效关系 （QSAR）是药物计 …
Molecular Docking and Structure-Based Drug Design Strategies
Ligand-based virtual screening (LBVS), similarity searching, QSAR modeling and pharmacophore generation are some of the most useful LBDD methods [8]. SBDD and LBDD approaches have been applied as valuable drug discovery tools both in academia and industry [9], owing to their versatility and synergistic character.
Computer-Aided Drug Design Methods - PubMed
Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are the two general types of computer-aided drug design (CADD) approaches in existence.
Chapter 2 - Structure- and ligand-based drug design - ScienceDirect
2021年1月1日 · Computer-aided drug design (CADD) saves up to 30% of the time and money of a drug development process and has become an integral part of research and development in pharmaceutical industries. CADD has been broadly divided in two groups: ligand-based drug design (LBDD) and structure-based drug design (SBDD).
Ligand-based drug design – REVIVE
Ligand-based drug design (LBDD) is a drug discovery approach based on knowledge of molecules with biological activity. It is an approach that is independent of any information about the molecular target.
Ligand-based drug designing - ScienceDirect
2022年1月1日 · In the SBDD, three-dimensional (3D) structures are prepared by using three different approaches: (1) sketching macromolecular structures in the fragment libraries using 3D graphics interface of 3D structure; (2) distance geometry, quantum, or molecular mechanics by applying mathematical techniques; and (3) building databases of 3D structures usi...
(PDF) Structure- and ligand-based drug design: concepts, approaches ...
2021年1月1日 · It takes more than 10 years to bring a drug to the market and costs an average cost of US $2.6 billion. Computer-aided drug design (CADD) saves up to 30% of the time and money of a drug ...