DrugMAP 2.0:所有药物的分子地图和药物信息
Fengcheng Li1, Minjie Mou1,2,3, Xiaoyi Li1
1College of Pharmaceutical Sciences, Children's Hospital, The Second Affiliated Hospital, Zhejiang University School of Medicine, National Clinical Research Center for Child Health, Zhejiang University, Hangzhou 310058, China.
Nucleic acids research
|September 13, 2024
概括
更新了DrugMAP数据库,包括组合药物,重定向药物和非目标药物不良反应 (ADR). 这种增强的资源有助于药物发现和对药物相互作用的理解.
科学领域:
- 药理学和生物信息学 药理学和生物信息学
- 药物发现和开发 药物发现和开发
背景情况:
- 药物开发面临着高成本和失败率的挑战,对组合药物/重新用途药物越来越感兴趣.
- 了解非目标药物不良反应 (ADR) 对药物安全性和有效性至关重要.
- 现有的数据库对这些药物类型和相互作用的分子和药物信息进行了不充分的覆盖.
研究的目的:
- 显著更新和扩大DrugMAP数据库,包括综合药物,重定向药物和非目标ADRs的综合数据.
- 为药物发现和ADR分析提供详细的分子地图和药物信息.
- 为药物发现研究人员创造一个不可或缺的资源,特别是那些使用基于AI的方法的研究人员.
主要方法:
- 通过积累关于组合药物及其相互作用分子的数据,更新了DrugMAP数据库.
- 综合了重用药物及其分子相互作用的数据.
- 收集并纳入了与ADR相关的药物诱导的脱位信息.
- 编制了各种各样的药物信息,包括ADMET的特性,疾病和ADRs/off-targets.
主要成果:
- 更新后的DrugMAP现在包含20831种组合药物,与1583个分子联系在一起.
- 它包括842种与795个分子相互作用的重定向药物.
- 目前已有数据显示了2,731种药物的3,260种与ADR相关的非目标药物.
- 已经添加了全面的药物信息,包括ADMET的特性,疾病和ADR.
结论:
- 增强的DrugMAP数据库是药物发现现有资源的重要补充.
- 它有助于识别组合疗法/重用疗法,以及理解非向性副作用.
- 该数据库预计将有助于推进基于AI的药物发现计划.
相关概念视频
Drug Discovery: Overview
7.6K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
7.6K
Targets for Drug Action: Overview
6.1K
Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
6.1K
Prodrugs
2.5K
Prodrugs are a class of pharmaceutical compounds that undergo a biotransformation process within the body to be converted into a pharmacologically active drug. Prodrugs are designed to improve the therapeutic properties of the parent drug, such as enhancing bioavailability, increasing stability, or reducing toxicity. The concept of prodrugs revolves around modifying the chemical structure of the original drug to make it more effective or convenient for administration.
Prodrugs help overcome...
Prodrugs help overcome...
2.5K
Drug Biotransformation: Overview
2.4K
Pharmaceutical substances known as xenobiotics are predominantly lipophilic and nonionized. This enables them to permeate lipid bilayers, such as cell membranes, and interact with intracellular target receptors. Lipophilic drugs have an advantage in crossing biological barriers and reaching their intended sites of action. However, lipophilic drugs often have a restricted capacity for renal expulsion or elimination from the body. When these drugs enter the kidneys and undergo glomerular...
2.4K
DNA Microarrays
17.2K
Microarrays are high-throughput and relatively inexpensive assays that can be automated to analyze large quantities of data at a time. They are used in genome-wide studies to compare gene or protein expression under two varied conditions, such as healthy and diseased states. Microarrays consist of glass or silica slides on which probe molecules are covalently attached through surface functionalization. Most commonly, the slides are prepared through the chemisorption of silanes to silica...
17.2K
Structure-Activity Relationships and Drug Design
677
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
677


