Computational tools for structure based drug design

机译：基于结构的药物设计的计算工具

获取原文

页面导航

摘要
著录项
相似文献
相关主题

摘要

This paper presents some methods found to be of utility in Structure Based Drug Design. We describe the use of combined molecular mechanics, small molecule conformational search and continuum solvation models to develop semi-quantitative ranking of relative binding free energy for small molecules to proteins. We present results of these types of calculations for several proteins: thymidylate synthase, FK506 binding protein (FKBP), and stromelysin-1 (MMP-3).

机译：本文介绍了一些发现在基于结构的药物设计中的方法。我们描述了使用组合的分子力学，小分子构象搜索和连续溶剂化模型，为小分子与蛋白质的相对结合能量的半定量排名产生半定量等级。我们存在几种蛋白质的这些类型的计算结果：胸苷合酶，FK506结合蛋白（FKBP）和基团-1（MMP-3）。

著录项

来源
《NATO advanced study institute on experimental and computational approaches to structure-based drug design》|1998年||共9页
会议地点
作者
Benjamin J. Burke; Xinjun Hou; Thomas F. Hendrickson; NATO;
展开▼
作者单位

展开▼
会议组织
原文格式 PDF
正文语种
中图分类药物基础科学;
关键词

相似文献

外文文献
中文文献
专利

1. Predicting the structures of complexes between phosphoinositide 3-kinase (PI3K) and romidepsin-related compounds for the drug design of PI3K/histone deacetylase dual inhibitors using computational docking and the ligand-based drug design approach [J] . Oda Akifumi, Saijo Ken, Ishioka Chikashi, Journal of molecular graphics & modelling . 2014,第Null期

机译：使用计算对接和基于配体的药物设计方法，预测磷酸肌醇3-激酶（PI3K）和罗米地辛相关化合物之间的配合物结构，以用于PI3K /组蛋白去乙酰化酶双重抑制剂的药物设计
2. Recent Advances in Structure-Based Drug Design Targeting Class A G Protein-Coupled Receptors Utilizing Crystal Structures and Computational Simulations [J] . Yoonji Lee, Shaherin Basith, Sun Choi Journal of Medicinal Chemistry . 2018,第1期

机译：利用晶体结构和计算模拟的基于组织的药物设计靶向A类G蛋白偶联受体的最新进展
3. G-LoSA: An efficient computational tool for local structure-centric biological studies and drug design [J] . Lee Hui Sun, Im Wonpil Protein Science: A Publication of the Protein Society . 2016,第4期

机译：G-LoSA：用于以局部结构为中心的生物学研究和药物设计的有效计算工具
4. Computational tools for structure based drug design [C] . Benjamin J. Burke, Xinjun Hou, Thomas F. Hendrickson, NATO advanced study institute on experimental and computational approaches to structure-based drug design . 1998

机译：基于结构的药物设计的计算工具
5. Development and application of ligand-based and structure-based computational drug discovery tools based on frequent subgraph mining of chemical structures [D] . Khashan, Raed Saeed 2007

机译：基于化学结构频繁子图挖掘的基于配体和基于结构的计算药物发现工具的开发和应用
6. G‐LoSA: An efficient computational tool for local structure‐centric biological studies and drug design [O] . Hui Sun Lee, Wonpil Im 2016

机译：G‐LoSA：用于局部结构为中心的生物学研究和药物设计的有效计算工具
7. DEVELOPMENT OF HINT BASED COMPUTATIONAL TOOLS FOR DRUG DESIGN: APPLICATIONS IN THE DESIGN AND DEVELOPMENT OF NOVEL ANTI-CANCER AGENTS [O] . Tripathi Ashutosh 2009

机译：基于提示的药物设计计算工具的开发：在新型抗癌药物设计和开发中的应用

Computational tools for structure based drug design

摘要

著录项

相似文献

相关主题

期刊订阅