Published February 13, 2024
| Version v1.2.4 (data)
Software
Open
Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning -- source data
Creators
- 1. KAUST
- 2. Syneron Technology, China
Description
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.
- SGPT_SI.pdf: supplementary tables and figures.
- Source code repository: https://github.com/charlesxu90/sgpt
Files
sgpt-rl.png
Additional details
Related works
- Is supplemented by
- https://github.com/charlesxu90/sgpt/tree/v1.2 (URL)
Software
- Repository URL
- https://github.com/charlesxu90/sgpt/tree/v1.2
References
- Xu X, Zhou J, Zhu C et al. Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning. F1000Research 2023, 12:757 (https://doi.org/10.12688/f1000research.130936.1)