作者
Pedro O Pinheiro, Arian Jamasb, Omar Mahmood, Vishnu Sresht, Saeed Saremi
发表日期
2024/5/7
期刊
arXiv preprint arXiv:2405.03961
简介
We present VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures. Our approach represents molecules as 3D atomic density grids and leverages a 3D voxel-denoising network for learning and generation. We extend the neural empirical Bayes formalism (Saremi & Hyvarinen, 2019) to the conditional setting and generate structure-conditioned molecules with a two-step procedure: (i) sample noisy molecules from the Gaussian-smoothed conditional distribution with underdamped Langevin MCMC using the learned score function and (ii) estimate clean molecules from the noisy samples with single-step denoising. Compared to the current state of the art, our model is simpler to train, significantly faster to sample from, and achieves better results on extensive in silico benchmarks -- the generated molecules are more diverse, exhibit fewer steric clashes, and bind with higher affinity to protein pockets.
学术搜索中的文章
PO Pinheiro, A Jamasb, O Mahmood, V Sresht… - arXiv preprint arXiv:2405.03961, 2024