期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 62, 期 20, 页码 4863-4872出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.2c00838
关键词
-
类别
资金
- Wallenberg AI, Autonomous Systems and Software Program (WASP) - Knut and Alice Wallenberg Foundation
- AstraZeneca Postdoc Program
This research proposes a new reinforcement learning scheme to fine-tune graph-based deep generative models for de novo molecular design. The proposed approach can successfully guide a pretrained generative model to generate molecules with specific properties, even if these molecules are not present in the training set.
Machine learning provides effective computational tools for exploring the chemical space via deep generative models. Here, we propose a new reinforcement learning scheme to finetune graph-based deep generative models for de novo molecular design tasks. We show how our computational framework can successfully guide a pretrained generative model toward the generation of molecules with a specific property profile, even when such molecules are not present in the training set and unlikely to be generated by the pretrained model. We explored the following tasks: generating molecules of decreasing/increasing size, increasing drug-likeness, and increasing bioactivity. Using the proposed approach, we achieve a model which generates diverse compounds with predicted DRD2 activity for 95% of sampled molecules, outperforming previously reported methods on this metric.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据