Efficient multi-objective molecular optimization in a continuous latent space-Reference-Cited by-同舟云学术

Efficient multi-objective molecular optimization in a continuous latent space

Published:2019 Issue:34 Volume:10 Page:8016-8024
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Winter Robin¹²³⁴⁵^ORCID,Montanari Floriane¹²³⁴^ORCID,Steffen Andreas¹²³⁴,Briem Hans¹²³⁴,Noé Frank⁵⁶³⁴^ORCID,Clevert Djork-Arné¹²³⁴^ORCID

Affiliation:

1. Department of Digital Technologies

2. Bayer AG

3. Berlin

4. Germany

5. Department of Mathematics and Computer Science

6. Freie Universität Berlin

Abstract

We utilize Particle Swarm Optimization to optimize molecules in a machine-learned continuous chemical representation with respect to multiple objectives such as biological activity, structural constrains or ADMET properties.

Funder

European Commission

Bayer AG

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C9SC01928F

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