Original paper

Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations

Volume: 5, Issue: 6, Pages: 613 - 623
Published: Mar 11, 2021
Abstract
The de novo design of antimicrobial therapeutics involves the exploration of a vast chemical repertoire to find compounds with broad-spectrum potency and low toxicity. Here, we report an efficient computational method for the generation of antimicrobials with desired attributes. The method leverages guidance from classifiers trained on an informative latent space of molecules modelled using a deep generative autoencoder, and screens the...
Paper Details
Title
Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations
Published Date
Mar 11, 2021
Volume
5
Issue
6
Pages
613 - 623
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