Data-driven discovery of cardiolipin-selective small molecules by computational active learning-Reference-Cited by-同舟云学术

Data-driven discovery of cardiolipin-selective small molecules by computational active learning

Published:2022 Issue:16 Volume:13 Page:4498-4511
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Mohr Bernadette¹,Shmilovich Kirill²,Kleinwächter Isabel S.³,Schneider Dirk³^ORCID,Ferguson Andrew L.²^ORCID,Bereau Tristan¹⁴^ORCID

Affiliation:

1. Van't Hoff Institute for Molecular Sciences and Informatics Institute, University of Amsterdam, Amsterdam 1098 XH, The Netherlands

2. Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA

3. Department of Chemistry – Biochemistry, Johannes Gutenberg University Mainz, 55128 Mainz, Germany

4. Max Planck Institute for Polymer Research, 55128 Mainz, Germany

Abstract

We present a data-driven approach combining deep learning-enabled active learning with coarse-grained simulations and alchemical free energy calculations to discover small molecules to selectively permeate cardiolipin membranes.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D2SC00116K

Reference83 articles.

1. Role of Cardiolipin in Mitochondrial Signaling Pathways

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4. The role of cardiolipin concentration and acyl chain composition on mitochondrial inner membrane molecular organization and function

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