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ZENODO
Software . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Software . 2024
License: CC BY
Data sources: Datacite
ZENODO
Software . 2024
License: CC BY
Data sources: Datacite
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Pre-trained model weights and data of TamGen

Authors: Wu, Kehan; Xia, Yingce; Liu, Renhe; Deng, Pan; Zhang, Yuan; Guo, Han; Cui, Yumeng; +3 Authors

Pre-trained model weights and data of TamGen

Abstract

We are pleased to release supplementary materials for the paper `TamGen: Drug Design with Target-aware Molecule Generation through a Chemical Language Model`. TamGen-code.zip: The code for TamGen. For the latest version and updates, please refer to `https://github.com/SigmaGenX/TamGen`. crossdocked_results.zip: Decoding results from TamGen and related baseline models. This file also includes the code to reproduce Fig. 2(b). crossdock_case_study.Fig2d.txt: It contains the SMILES strings from the case study presented in Figure 2(d).” SourceDataFile.xlsx: Source data referenced in the paper. DockingPose.zip: Docking poses corresponding to Figure 5 in the paper. gpt_model.zip: The pre-trained GPT-style model. checkpoints.zip: Pre-trained checkpoints for model inference. pdb_ids.csv: includes pdb_ids of additional PDB files used for training the model, which are utilized for designing compounds targeting tuberculosis (TB). compounds_designStage.txt: 2612 compounds generated in the `Design` stage of Figure 3. compounds_refineStage.txt: 8365 compounds generated in the `Refine` stage of Figure 3.

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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).
BIP!Citations provided by BIP!
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.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average