Downloads provided by UsageCountsOptimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning -- source data
Xu, Xiaopeng; Zhou, Juexiao; Zhu, Chen; Zhan, Qing; Li, Zhongxiao; Zhang, Ruochi; Wang, Yu; +2 Authors
Xu, Xiaopeng; Zhou, Juexiao; Zhu, Chen; Zhan, Qing; Li, Zhongxiao; Zhang, Ruochi; Wang, Yu; Liao, Xingyu; Gao, Xin;
Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning -- source data
This repository contains the data for SGPT-RL, a tool for chemical design using generative pre-trained transformer and deep reinforcement learning. Through employing GPT model as the policy network, SGPT-RL can learn scaffold patterns in exploring the chemical space. Publication: TBA Files included in this release: sgpt-rl.png: the workflow of SGPT-RL. data.zip: raw datasets and pretrained models. Chemical_GPT_SI.pdf: supplementary tables and figures. Source code repository: https://github.com/charlesxu90/sgpt
Hit discovery, Transformers, Reinforcement learning, Molecular docking, GPT, Drug design
Hit discovery, Transformers, Reinforcement learning, Molecular docking, GPT, Drug design
selected citations These citations are derived from selected sources.This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).1 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Average influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Average impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Average views 34 downloads 26 - 34views26downloads
selected citations
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These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
Citations provided by BIP!popularityPopularity provided by BIP!
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
Popularity provided by BIP!influenceInfluence provided by BIP!
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
Influence provided by BIP!impulseImpulse provided by BIP!
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
Impulse provided by BIP!viewsViews provided by UsageCounts
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