摘要
活性化合物的虚拟筛选已成为药物开发管道内的一个重要步骤。基于计算机的化合物结合模式预测是筛选配体库和丰富潜在药物的最有效、最具成本效益的方法之一。本文总结了目前可用的网上资源、化合物数据库，对接应用程序，和用于药物发现和虚拟筛选科学网关，以帮助结构生物学家选择最佳的工具来帮助他们分析。对用户界面的外观，身份验证和安全性方面，数据管理和计算性能方面进行讨论。本文对目前可用的解决方案进行了总结，以此来指导相关领域的计算化学家和用户获得科学可靠的结果。
关键词: 分子对接，门户网站，可再现科学，科学网关，虚拟筛选，工作流
图形摘要
Call for Papers in Thematic Issues
Drug-Targeted Approach with Polymer Nanocomposites for Improved Therapeutics
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New drug therapy for eye diseases
Eyesight is one of the most critical senses, accounting for over 80% of our perceptions. Our quality of life might be significantly affected by eye disease, including glaucoma, diabetic retinopathy, dry eye, etc. Although the development of microinvasive ocular surgery reduces surgical complications and improves overall outcomes, medication therapy is ...read more
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Computer-Aided Drug Design (CADD) has emerged as a fundamental component of modern drug discovery. Molecular docking facilitates virtual screening on a large scale through structural simulations. However, traditional CADD approaches face significant limitations, as they can only screen known compounds from existing libraries. PubChem, as the most widely used chemical ...read more
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