ArticleChemical science2022
Data-driven discovery of cardiolipin-selective small molecules by computational active learning.
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Advances in Cardiolipin Analysis: Applications in Central Nervous System Disorders and Nutrition Interventions.Biomolecules · 2026Review
- Navigating chemical space: multi-level Bayesian optimization with hierarchical coarse-graining.Chemical science · 2025Article
- Article
- Introducing TAPY as a Versatile Alternative to TPP for Selective Mitochondrial Targeting in Cancer Cells.Bioconjugate chemistry · 2025Article
- Toward the Evolutionary Optimisation of Small Molecules Within Coarse-Grained Simulations: Training Molecules to Hide Behind Lipid Head Groups.The journal of physical chemistry. B · 2025Article
- Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations.Journal of chemical theory and computation · 2024Article
- Stochastic machine learning via sigma profiles to build a digital chemical space.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Data-driven discovery of innate immunomodulatorsChemical science · 2023Article
- Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics.Journal of chemical theory and computation · 2023Article
- Automated relative binding free energy calculations from SMILES to ΔΔG.Communications chemistry · 2023Article
- Inverse Design of Pore Wall Chemistry To Control Solute Transport and Selectivity.ACS central science · 2022Article
- Temporally Coherent Backmapping of Molecular Trajectories From Coarse-Grained to Atomistic Resolution.The journal of physical chemistry. A · 2022Article
- Chemical Space Exploration with Active Learning and Alchemical Free Energies.Journal of chemical theory and computation · 2022Article
- A focus on simulation and machine learning as complementary tools for chemical space navigation.Chemical science · 2022Article
- CLiB - a novel cardiolipin-binder isolatedRSC chemical biology · 2022Article
- Virtual Screening for Organic Solar Cells and Light Emitting Diodes.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2022Review
- Data-driven discovery of cardiolipin-selective small molecules by computational active learning.Chemical science · 2022Article
- Curiosity-driven search for novel nonequilibrium behaviors.Physical review researchArticle
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Subtle variations in the lipid composition of mitochondrial membranes can have a profound impact on mitochondrial function. The inner mitochondrial membrane contains the phospholipid cardiolipin, which has been demonstrated to act as a biomarker for a number of diverse pathologies. Small molecule dyes capable of selectively partitioning into cardiolipin membranes enable visualization and quantification of the cardiolipin content. Here we present a data-driven approach that combines a deep learning-enabled active learning workflow with coarse-grained molecular dynamics simulations and alchemical free energy calculations to discover small organic compounds able to selectively permeate cardiolipin-containing membranes. By employing transferable coarse-grained models we efficiently navigate the all-atom design space corresponding to small organic molecules with molecular weight less than ≈500 Da. After direct simulation of only 0.42% of our coarse-grained search space we identify molecules with considerably increased levels of cardiolipin selectivity compared to a widely used cardiolipin probe 10-
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.