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Exploring Dataset Construction and Applications in Machine Learning for Predicting Protein-Ligand Interactions

李雪莲

北京协和医学院

Abstract: The advancement of structural biology has significantly enhanced the application of structure-based virtual screening（SBVS）in drug discovery,with molecular docking being one of the most commonly employed methods.With the rise of machine learning technologies,powerful tools such as AlphaFold for protein structure prediction,models for predicting protein-ligand binding affinities and generative algorithms for de novo drug design has greatly advanced the progress of SB VS.The quantity and quality o... More
Keywords：

protein-ligand complex data; machine learning; SARS-CoV-2 Mpro; molecular generative models;

  • Series：

    (A) Mathematics/ Physics/ Mechanics/ Astronomy; (I) Electronic Technology ＆ Information Science

  • Subject：

    Biology; Automation Technology

  • DOI：

    10.27648/d.cnki.gzxhu.2024.001020

  • Classification Code：

    TP181;Q811.4

Tutor：

黄牛;

Retraction:

生物化学与分子生物学

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