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RESEARCH PAPER · Nature Communications · 2018

High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis

Rebecca L. Greenaway, Valentina Santolini, Michael J. Bennison, Ben M. Alston, C. J. Pugh, Marc A. Little, Marcin Miklitz, E. G. B. Eden-Rump, Rob Clowes, Anika Shakil, H. J. Cuthbertson, H. Armstrong, Michael E. Briggs, Kim E. Jelfs, Andrew Ian Cooper

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High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesisOriginalTransient and Steady-State Flows in Shock Tunnels0An evolutionary algorithm for the discovery of porous organic cages64Computationally-inspired discovery of an unsymmetrical porous organic cage48A Closed Loop Discovery Robot Driven by a Curiosity Algorithm Discovers Proto-Cells That Show Complex and Emergent Behaviours3pywindow : Automated Structural Analysis of Molecular Pores83Machine Learning for Organic Cage Property Prediction62Eigencages: Learning a Latent Space of Porous Cage Molecules29Transformation of Imine Cages into Hydrocarbon Cages74Transformation of Imine Cages into Hydrocarbon Cages21A tetrahedral molecular cage with a responsive vertex18Accelerated robotic discovery of type II porous liquids117High-throughput computational screening of metal–organic frameworks with topological diversity for hexane isomer separations24The chemistry of multi-component and hierarchical framework compounds278Scalable and Sustainable Synthesis of Advanced Porous Materials74Concepts for improving hydrogen storage in nanoporous materials261Harnessing liquid-in-liquid printing and micropatterned substrates to fabricate 3-dimensional all-liquid fluidic devices148Next-Generation Experimentation with Self-Driving Laboratories421The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation0Über den Trend vom Molekül zum System0Metal and Organic Templates Together Control the Size of Covalent Macrocycles and Cages89The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation123Computational screening for nested organic cage complexes17From Concept to Crystals via Prediction: Multi‐Component Organic Cage Pots by Social Self‐Sorting29From Concept to Crystals via Prediction: Multi‐Component Organic Cage Pots by Social Self‐Sorting68Molecularly Mixed Composite Membranes: Challenges and Opportunities54High-Throughput Tertiary Amine Deoxygenated Photopolymerizations for Synthesizing Polymer Libraries44Resolution limit of data-driven coarse-grained models spanning chemical space29Battery 2030+ Roadmap46Layered Hydrogen-Bonded Organic Frameworks as Highly Crystalline Porous Materials6Automated in Silico Design of Homogeneous Catalysts186Computational discovery of molecular C60 encapsulants with an evolutionary algorithm15Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size109Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size31Host‐Guest Chemistry of Truncated Tetrahedral Imine Cages with Ammonium Ions18Organic Cage Dumbbells25The Chemistry of Porous Organic Molecular Materials357A Robotics-Inspired Screening Algorithm for Molecular Caging Prediction8Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties410Die Chemie verformbarer poröser Kristalle – Strukturdynamik und Gasadsorptionseigenschaften31Size-Selective Catalytic Polymer Acylation with a Molecular Tetrahedron25A nanomaterials discovery robot for the Darwinian evolution of shape programmable gold nanoparticles157Inducing Social Self‐Sorting in Organic Cages To Tune The Shape of The Internal Cavity68Inducing Social Self‐Sorting in Organic Cages To Tune The Shape of The Internal Cavity20cgbind : A Python Module and Web App for Automated Metallocage Construction and Host–Guest Characterization46High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages29Machine learning approaches for the prediction of materials properties255Towards artificial molecular factories from framework-embedded molecular machines160Catenated Cages Mediated by Enthalpic Reaction Intermediates20Examination of the Dynamic Covalent Chemistry of [2 + 3]-Imine Cages43High Throughput Methods in the Synthesis, Characterization, and Optimization of Porous Materials127Construction of Thiazolo[5,4‑ d ]thiazole-based Two-Dimensional Network for Efficient Photocatalytic CO2 Reduction63Active Reaction Control of Cu Redox State Based on Real-Time Feedback from In Situ Synchrotron Measurements12Kinetic and Thermodynamic Control in Dynamic Covalent Synthesis40Recent Advances in Tris‐Primary Amine Based Organic Imine Cages and Related Amine Macrocycles13Porous Liquids: The Next Frontier127Can we predict materials that can be synthesised?73Bayesian optimization of nanoporous materials112Expanding carbon capture capacity: uncovering additional CO 2 adsorption sites in imine-linked porous organic cages18Post-synthetic modification of porous organic cages245Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery74Enhancing the activity, selectivity, and recyclability of Rh/PPh3 system-catalyzed hydroformylation reactions through the development of a PPh3-derived quasi-porous organic cage as a ligand25Terpyridinebenzaldehyde isomers: One-pot facile synthesis1Automated robotic platforms in design and development of formulations22Copper‐Free One‐Pot Sonogashira‐Type Coupling for the Efficient Preparation of Symmetric Diarylalkyne Ligands for Metal‐Organic Cages**9Failure-Experiment-Supported Optimization of Poorly-Reproducible Synthetic Conditions for Novel Lanthanide Metal-Organic Frameworks0Materials Precursor Score: Modelling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cages0Materials Precursor Score: Modelling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cages0Soluble Congeners of Prior Insoluble Shape‐Persistent Imine Cages24Supramolecular Alloys from Fluorinated Hybrid Tri 4 Di 6 Imine Cages18The changing state of porous materials405Quantification and Prediction of Imine Formation Kinetics in Aqueous Solution by Microfluidic NMR Spectroscopy12Stabilizing Porosity in Organic Cages through Coordination Chemistry18One‐Pot and Shape‐Controlled Synthesis of Organic Cages73One‐Pot and Shape‐Controlled Synthesis of Organic Cages7Efficient ethylene purification by a robust ethane-trapping porous organic cage161Materials Precursor Score: Modelling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors0Bayesian optimization of nanoporous materials8High‐Throughput Computational Evaluation of Low Symmetry Pd 2 L 4 Cages to Aid in System Design**63High‐Throughput Computational Evaluation of Low Symmetry Pd 2 L 4 Cages to Aid in System Design**8Expanding the Tool Kit of Automated Flow Synthesis: Development of In-line Flash Chromatography Purification22Materials Precursor Score: Modeling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors27Failure‐Experiment‐Supported Optimization of Poorly Reproducible Synthetic Conditions for Novel Lanthanide Metal‐Organic Frameworks with Two‐Dimensional Secondary Building Units**12Optical Fingerprint Classification of Single Upconversion Nanoparticles by Deep Learning23Accelerate Synthesis of Metal–Organic Frameworks by a Robotic Platform and Bayesian Optimization77Constrained non-negative matrix factorization enabling real-time insights of in situ and high-throughput experiments31Enabling Technology for Supramolecular Chemistry29Coarse-grained modelling to predict the packing of porous organic cages12Esipt and Aie Based Fluorescence Porous Organic Cages with Ph-Responsive Dual Emission for On-Site Ratiometric Sensing of Copper Ions0Explainable graph neural networks for organic cages17From Skeptic to Believer: The Power of Models1High-throughput computational screening of nanoporous materials in targeted applications65Identifying porous cage subsets in the Cambridge Structural Database using topological data analysis11Selective separation of planar and non-planar hydrocarbons using an aqueous Pd 6 interlocked cage48Supramolecular networks by imine halogen bonding22From Platform to Knowledge Graph: Evolution of Laboratory Automation108A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+235Superphanes: Facile and efficient preparation, functionalization and unique properties23Porous Liquids: Computational Design for Targeted Gas Adsorption34Beyond Platonic: How to Build Metal–Organic Polyhedra Capable of Binding Low-Symmetry, Information-Rich Molecular Cargoes300Computational Modeling of Supramolecular Metallo-organic Cages–Challenges and Opportunities77Oligopyrrolic Cages: From Classic Molecular Constructs to Chemically Responsive Polytopic Receptors47Insights into Chemically Fueled Supramolecular Polymers149Purely Covalent Molecular Cages and Containers for Guest Encapsulation292Graph-based Automated Macro-Molecule Assembly0Into the Unknown: How Computation Can Help Explore Uncharted Material Space65Computational modeling to assist in the discovery of supramolecular materials20Observation of Rare Tri6Di9 Imine Cages Using Highly Fluorinated Building Blocks3Dynamic Covalent Chemistry for Synthesis and Co‐conformational Control of Mechanically Interlocked Molecules48Dimeric and trimeric catenation of giant chiral [8 + 12] imine cubes driven by weak supramolecular interactions93Machine-learning reveals the virtual screening strategies of solid hydrogen-bonded oligomeric assemblies for thermo-responsive applications11Research Acceleration in Self‐Driving Labs: Technological Roadmap toward Accelerated Materials and Molecular Discovery51A porphyrin-based molecular cage guided by designed local-electric field is highly selective and efficient12Deep generative design of porous organic cages via a variational autoencoder18Efficient multigram procedure for the synthesis of large hydrazone-linked molecular cages10Emerging Challenges and Future Trends0Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials105Hospital Automation Robotics0Recent applications of organic cages in sensing and separation processes in solution46Systematic exploration of accessible topologies of cage molecules via minimalistic models16Porous Molecular Materials1Monitoring the Solution Persistence of Porous Coordination Cages with Diffusion NMR Spectroscopy and Cryogenic Transmission Electron Microscopy6Pore topology analysis in porous molecular systems8Detection and reduction of systematic bias in high-throughput rupture experiments14A robotic platform for the synthesis of colloidal nanocrystals169Machine learning accelerates the investigation of targeted MOFs: Performance prediction, rational design and intelligent synthesis94Regulating π‐Conjugation in sp 2 ‐Carbon‐Linked Covalent Organic Frameworks for Efficient Metal‐Free CO 2 Photoreduction with H 2 O36Porous Organic Cages458Smart Materials Based on Synthetic Host Molecules: The Role of Host–Guest Chemistry in the Fabrication and Application29Smart Materials Based on Synthetic Host Molecules: The Role of Host–Guest Chemistry in the Fabrication and Application10Robotic platform for accelerating the high-throughput study of silver nanocrystals in sensitive/selective Hg2+ detection15A hexapyrrolic molecular cage and the anion-binding studies in chloroform7Reversible CO2 Fixation and Release by a Trinuclear Zn(II) Cryptate Complex and Operando Analysis of the Complex Structure3Deep Generative Design of Porous Organic Cages via aVariational Autoencoder1Controlling the Crystallisation and Hydration State of Crystalline Porous Organic Salts22Industrial Separation Challenges: How Does Supramolecular Chemistry Help?86Dynamic covalent synthesis83Modular, multi-robot integration of laboratories: an autonomous workflow for solid-state chemistry104Autonomous laboratories for accelerated materials discovery: a community survey and practical insights33Construction of stable porous organic cages: from the perspective of chemical bonds28Correction: Recent applications of organic cages in sensing and separation processes in solution1Design and assembly of porous organic cages51Guest-induced narcissistic self-sorting in water via imine formation3Introducing chirality in porous organic cages through solid-state interactions2Photoswitchable imines: aryliminopyrazoles quantitatively convert to long-lived Z -isomers with visible light59Programmable synthesis of organic cages with reduced symmetry22Streamlining the automated discovery of porous organic cages22Mehrfache Postmodifizierung von Makrozyklen und Käfigen durch Isocyanat‐induzierte Azadefluorierungszyklisierung3Multifold Post‐Modification of Macrocycles and Cages by Isocyanate‐Induced Azadefluorination Cyclisation21Expanding Olefin-Linked Covalent Organic Frameworks toward Selective Photocatalytic Oxidation of Organic Sulfides47Accelerated discovery of molecular nanojunction photocatalysts for hydrogen evolution by using automated screening and flow synthesis62

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  1. Transient and Steady-State Flows in Shock Tunnels

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  4. A Closed Loop Discovery Robot Driven by a Curiosity Algorithm Discovers Proto-Cells That Show Complex and Emergent Behaviours

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  6. Machine Learning for Organic Cage Property Prediction

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  7. Eigencages: Learning a Latent Space of Porous Cage Molecules

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  10. A tetrahedral molecular cage with a responsive vertex

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  11. Accelerated robotic discovery of type II porous liquids

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  14. Scalable and Sustainable Synthesis of Advanced Porous Materials

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  15. Concepts for improving hydrogen storage in nanoporous materials

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  23. From Concept to Crystals via Prediction: Multi‐Component Organic Cage Pots by Social Self‐Sorting

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  43. Inducing Social Self‐Sorting in Organic Cages To Tune The Shape of The Internal Cavity

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  48. Catenated Cages Mediated by Enthalpic Reaction Intermediates

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  49. Examination of the Dynamic Covalent Chemistry of [2 + 3]-Imine Cages

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  50. High Throughput Methods in the Synthesis, Characterization, and Optimization of Porous Materials

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