Free Energy Calculation Guided Virtual Screening of Synthetically Feasible Ligand R-Group and Scaffold Modifications: An Emerging Paradigm for Lead Optimization

Abel Robert; Bhat Sathesh

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Free Energy Calculation Guided Virtual Screening of Synthetically Feasible Ligand R-Group and Scaffold Modifications: An Emerging Paradigm for Lead Optimization

机译：自由能量计算综合可行配体R组和支架改性的虚拟筛选：铅优化的新兴范式

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《Annual reports in medicinal chemistry.》 |2017年第2017期|共26页
作者
Abel Robert; Bhat Sathesh;
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Schrodinger Inc New York NY 10036 USA;

Schrodinger Inc New York NY 10036 USA;

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原文格式 PDF
正文语种 eng
中图分类药学;
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1. Free Energy Calculation Guided Virtual Screening of Synthetically Feasible Ligand R-Group and Scaffold Modifications: An Emerging Paradigm for Lead Optimization [J] . Abel Robert, Bhat Sathesh Annual reports in medicinal chemistry. . 2017,第期

机译：自由能量计算综合可行配体R组和支架改性的虚拟筛选：铅优化的新兴范式
2. Virtual screening, molecular dynamics, and binding free energy calculations on human carbonic anhydrase IX catalytic domain for deciphering potential leads [J] . John Arun, Sivashanmugam Muthukumaran, Umashankar Vetrivel, Journal of Biomolecular Structure and Dynamics . 2017,第9a10期

机译：用于解吸潜在引线的人碳酸酐酶IX催化结构域的虚拟筛选，分子动力学和结合自由能量计算
3. Virtual ligand screening of the National Cancer Institute (NCI) compound library leads to the allosteric inhibitory scaffolds of the West Nile Virus NS3 proteinase. [J] . Shiryaev SA, Cheltsov AV, Gawlik K, Assay and drug development technologies . 2011,第1期

机译：美国国家癌症研究所（NCI）化合物库的虚拟配体筛选导致了西尼罗河病毒NS3蛋白酶的变构抑制性支架。
4. Improved Model of Lanosterol 14α-Demethylase by Ligand-Supported Homology Modeling: Validation by Virtual Screening and Azole Optimization [C] . Chunquan Sheng, Wenya Wang, Xiaoying Che, ICMSI;International conference of molecular simulations and applied informatics technologies . 2010

机译：配体支持同源性建模改进的羊毛甾醇14α-脱甲基酶模型：通过虚拟筛选和Azole优化进行验证
5. Computational simulations of protein-ligand molecular recognition via enhanced samplings, free energy calculations and applications to structure-based drug design. [D] . Park, In-Hee. 2010

机译：蛋白质-配体分子识别的计算模拟，包括增强采样，自由能计算以及在基于结构的药物设计中的应用。
6. Lead Optimization Mapper: Automating free energy calculations for lead optimization [O] . Shuai Liu, Yujie Wu, Teng Lin, -1

机译：潜在客户优化映射器：自动化自由能计算以优化潜在客户
7. R-Group Virtual Screening: New CADD Capabilities for Lead Optimization [O] . 2009

机译：R-Group虚拟筛选：用于铅优化的新CADD功能

Free Energy Calculation Guided Virtual Screening of Synthetically Feasible Ligand R-Group and Scaffold Modifications: An Emerging Paradigm for Lead Optimization

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