5.老师计算机模拟技术在药物化学研究中的应用-0426.pptx

合理药物设计技术在药物化学研究中的应用;;;内容;引言;一、生物医学研究的发展需要计算辅助技术;知识爆炸，难以消化 数据真伪，难以辨识 数据安全，难以保证 数据格式，难以统一;;Drug Discovery and Development;1、新药创制的一般流程;先导化合物的产生和确证;2、药物化学是新药创制的龙头学科与支柱; 药物化学研究什么？; 先导化合物发现研究对于新药创制的贡献;三、计算模拟技术在药物发现中的应用;;第一部分 计算模拟技术的原理与方法;一、分子模拟概述;2、分子模拟技术的发展历史;3、分子模拟技术的学科定位与应用领域;结构片段与基于片段的药物发现;虚拟组合设计;计算机辅助药物设计的作用和意义; 计算化学计算 全新药物设计 化合物的性质预测 计算机辅助发现和设计先导化合物 计算机辅助谱图解析 ……;Bioinformatics is the application of statistics and computer science to the field of molecular biology is used for target identification and validation major research areas Sequence analysis Genome annotation Computational evolutionary biology Analysis of gene expression Analysis of gene regulation Analysis of protein expression Analysis of mutations in cancer Prediction of protein structure Comparative genomics Modeling biological systems High-throughput image analysis Protein-protein docking;Cheminformatics also known as chemoinformatics or chemical informatics. is the use of computer and IT to solve problems in chemistry. In pharmaceutical industry, it is used for lead identification and optimization. major research areas: Storage and retrieval (Chemical structure databases) Markush structure representation and retrieval Structure perceptions Reaction representation, classification, and pathway analyses Structure descriptors Diversity analyses File formats, conversions and normalizations Virtual libraries design, enumerations, and depictions Virtual screening (docking, similarity search, pharmacophore search) Quantitative structure-activity relationship (QSAR);Rational drug design Locating Active Sites in a Receptor Protonate 3D - Macromolecular Protonation State Assignment Protomer and Tautomer Viewer Surfaces and Maps Ligand Interactions Molecular Docking Potential Energy Selection and Configuration Energy Minimization Molecular Dynamics Generating and Analyzing Conformations Flexible Alignment Electron Density Surfaces Crystal Diffraction Simulation Homology analyses;Information manage