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Feb, 2025
精准口袋识别用于无结合位点对接
Accurate Pocket Identification for Binding-Site-Agnostic Docking
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Yaroslav Balytskyi, Inna Hubenko, Alina Balytska, Christopher V. Kelly
TL;DR
本研究解决了现有药物口袋识别算法在对接性能方面的局限性。通过开发RAPID-Net,该算法兼容对接工作流程,并在多个基准测试中超越了现有算法,显示出更高的对接准确性和口袋-配体交集率。RAPID-Net的应用展现了识别远程功能位点的能力,潜在推动创新疗法的发展。
Abstract
Accurate identification of druggable pockets is essential for structure-based
Drug design
. However, most pocket-identification algorithms prioritize their geometric properties over downstream
Docking
performance.
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