尹志 (2022-11-28 21:20):
#paper https://doi.org/10.1093/bib/bbab344 Briefings in Bioinformatics, 22(6), 2021, 1-11:Molecular design in drug discovery: a comprehensive review of deep generative models. 一篇基于深度生成模型的药物发现中的分子设计的综述。看年份是比较新的,但其实已经完全不sota了啊,哈哈哈哈哈。但是作为科普是很好的。文章介绍了基于深度生成模型的分子设计这个在药物发现领域的重要主题。综述了两种主流的分子表示:SMILES-based和图based。然后在每个表示下,分别介绍了基于VAE,GAN,RNN,Flow几种深度生成模型的分子设计。同时也介绍了目前市面上主要的de novo的分子设计的数据集。文章的结尾还从数据、模型、评价指标的角度讨论了分子设计目前存在的挑战。不过作者在写这篇综述的时候,可能是万万没想到今年diffusion model会在生成模型领域大杀四方吧,哈哈哈哈
IF:6.800Q1 Briefings in bioinformatics, 2021-11-05. DOI: 10.1093/bib/bbab344 PMID: 34415297
Molecular design in drug discovery: a comprehensive review of deep generative models
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Abstract:
Deep generative models have been an upsurge in the deep learning community since they were proposed. These models are designed for generating new synthetic data including images, videos and texts by fitting the data approximate distributions. In the last few years, deep generative models have shown superior performance in drug discovery especially de novo molecular design. In this study, deep generative models are reviewed to witness the recent advances of de novo molecular design for drug discovery. In addition, we divide those models into two categories based on molecular representations in silico. Then these two classical types of models are reported in detail and discussed about both pros and cons. We also indicate the current challenges in deep generative models for de novo molecular design. De novo molecular design automatically is promising but a long road to be explored.
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