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

. 2020 Mar 23;39(5):2000005. doi: 10.1002/minf.202000005

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

© 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

PMC Copyright notice

Distribution of the descriptor ExactMW (molecular weight) between positives and negatives. (A) Box or Violin plots of the distribution of the positives (red) and negatives (grey) compounds in our dataset (without the external test set) (B) Percentage histograms of the dataset. Each bar indicates the percentage of the positives compounds (red) and the percentage of the negatives compounds (grey) for the respective bin. (C) Number of positives (red) and negatives (grey) compounds per bin in the percentage histogram.