Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2019 May 24;11:35. doi: 10.1186/s13321-019-0355-6

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© The Author(s) 2019

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

PMC Copyright notice

Fig. 7 — The chemical space of generated molecules by the pre-trained model with the ZINC set (a–c) and the fine-tuned model with the A2AR set (d–f). The chemical space was represented by either logP ~ MW (a, d), first two components in PCA on PhysChem descriptors (c, e), and t-SNE on ECFP6 fingerprints (d, f)