Scholarlink

<p>Human immunodeficiency virus type 1 (HIV-1) protease is a key therapeutic target in antiretroviral therapy, and extensive structural and biochemical data have been reported for protease–inhibitor complexes. Here we present HIV-PrICAS (<b>HIV</b>-<b>Pr</b>otease-<b>I</b>nhibitor-<b>C</b>omplexes-<b>A</b>ctivity-and-<b>S</b>tructure) - a dataset of 635 HIV-1 protease–inhibitor complexes that integrates structural metadata, molecular descriptors, symmetry and chirality measures, sequence differences information, and experimentally reported activity data. Structural descriptors were derived from experimentally determined protease–inhibitor complexes, molecular descriptors for inhibitors were computed using PaDEL-Descriptor, and symmetry-related measures were calculated using the Continuous Symmetry Measure framework. Experimental activity data, including inhibition constants (<i>K</i><sub><i>i</i></sub>) and half-maximal effective or inhibitory concentrations (EC<sub>50</sub>, IC<sub>50</sub>), were collected from the associated primary literature and mapped to the corresponding structures. HIV-PrICAS can be used for computational studies of HIV-1 protease inhibition, including structure–activity analyses, development and evaluation of predictive models and method benchmarking.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

HIV-1 Protease-inhibitor Complexes: Activity and Structure Database

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年8月4日

查看全文
  • Yaffa Shalit,
  • Inbal Tuvi-Arad

摘要

Human immunodeficiency virus type 1 (HIV-1) protease is a key therapeutic target in antiretroviral therapy, and extensive structural and biochemical data have been reported for protease–inhibitor complexes. Here we present HIV-PrICAS (HIV-Protease-Inhibitor-Complexes-Activity-and-Structure) - a dataset of 635 HIV-1 protease–inhibitor complexes that integrates structural metadata, molecular descriptors, symmetry and chirality measures, sequence differences information, and experimentally reported activity data. Structural descriptors were derived from experimentally determined protease–inhibitor complexes, molecular descriptors for inhibitors were computed using PaDEL-Descriptor, and symmetry-related measures were calculated using the Continuous Symmetry Measure framework. Experimental activity data, including inhibition constants (Ki) and half-maximal effective or inhibitory concentrations (EC50, IC50), were collected from the associated primary literature and mapped to the corresponding structures. HIV-PrICAS can be used for computational studies of HIV-1 protease inhibition, including structure–activity analyses, development and evaluation of predictive models and method benchmarking.