当虚拟筛选遇上高通量筛选 - 知乎 - 知乎专栏
2019年1月8日 · 高通量筛选(High throughput screening，HTS)技术是以分子水平和细胞水平的实验方法为基础，以微板形式作为实验工具载体，以自动化操作系统执行试验过程，以灵敏快速的检测仪器采集实验结果数据，以计算机分析处理实
Virtual high throughput screening (vHTS) - A perspective - PMC
Virtual High Throughput Screening (vHTS) is one such established methodology to identify drug candidates from large collection of compound libraries. Although it complements the expensive and time consuming High Throughput Screening (HTS) of compound libraries, vHTS possess inherent challenges.
Virtual screening - Wikipedia
Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme.
High throughput virtual screening (HTVS) of peptide library ...
2022年12月5日 · This review commences with a brief outline of the high throughput virtual screening (HTVS) method of peptides and exhibits an overview of virtual screening's assistance in peptide drug design. In addition, it includes incorporating other essential VS drug discovery methods, including quantitative structure-activity relationship (QSAR) and high ...
Optimal decision-making in high-throughput virtual screening …
2023年11月10日 · In this work, we propose a general framework for constructing and optimizing a high-throughput virtual screening (HTVS) pipeline that consists of multi-fidelity models. The central idea is to optimally allocate the computational resources to models with varying costs and accuracy to optimize the return on computational investment.
Integration of virtual and high-throughput screening - Nature
2002年11月1日 · High-throughput (HTS) and virtual screening (VS) have progressed rather independently over the years. However, these disciplines have similar goals and are highly complementary. There are...
Virtual high-throughput screening - Meiler Lab
In vHTS, a database of small molecule compounds are screened against a particular target with a goal of searching a limited number of candidate molecules to test for novel chemical entities having desired biological activity. Virtual screening is broadly classified into two categories: ligand based, and structure based.
An open-source drug discovery platform enables ultra-large virtual ...
2020年3月9日 · VirtualFlow, an open-source drug discovery platform, enables the efficient preparation and virtual screening of ultra-large ligand libraries to identify molecules that bind with high affinity to...
Molecular docking-based computational platform for high-throughput …
2022年1月13日 · Molecular docking-based virtual screening can help find active compounds from large ligand databases by identifying the binding affinities between receptors and ligands. In this study, we analyzed the challenges of virtual screening, with the aim of identifying highly active compounds faster and more easily than is generally possible.
High-Throughput Virtual Screening (HTVS) of Natural …
2019年1月1日 · High-throughput virtual screening (HTVS) methods have played a cardinal role in the development of therapeutically important natural compounds. HTVS allows scientists to rapidly perform millions of chemical, biological, pharmacological, or toxicological tests …