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RESEARCH PAPER · CrystEngComm · 2020

Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams

Andre P. Frade, Patrick McCabe, Richard Ian Cooper

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Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagramsOriginalRole of π-conjugation on the coordination behaviour, substitution kinetics, DNA/BSA interactions, and in vitro cytotoxicity of carboxamide palladium( ii ) complexes23How the Shape of Chemical Data Can Enable Data-Driven Materials Discovery18Relationships between Changes in Guest Ion Properties and in the Host Framework Topology in Ionic Coordination Polymers2The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies8Synthesis, substitution kinetics, DNA/BSA binding and cytotoxicity of tridentate N^E^N (E = NH, O, S) pyrazolyl palladium(II) complexes8Machine Learning Approaches for Predicting Crystal Systems: A Brief Review and a Case Study0Electronic and ring size effects of N-heterocyclic carbenes on the kinetics of ligand substitution reactions and DNA/protein interactions of their palladium(II) complexes8Heterocyclic (pyrazine)carboxamide Ru( ii ) complexes: structural, experimental and theoretical studies of interactions with biomolecules and cytotoxicity6Aspects of Isostructurality and Polymorphism in a Diverse Group of Monosubstituted Acetanilides4What has scripting ever done for us? The CSD Python application programming interface (API)33Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design10Molecule Empowerment and Crystal Desensitization: A Multilevel Structure–Property Analysis toward Designing High-Energy Low-Sensitivity Layered Energetic Materials21π-π2max: Bridging molecular characteristics to crystal packing in nitro-containing two-dimensional energetic materials3

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  1. Role of π-conjugation on the coordination behaviour, substitution kinetics, DNA/BSA interactions, and in vitro cytotoxicity of carboxamide palladium( ii ) complexes

    Dalton Transactions · 2021-01-01

    Reinner O. Omondi, Nicole Remaliah Samantha Sibuyi, Adewale Oluwaseun Fadaka, Mervin Meyer, Deogratius Jaganyi, Stephen Otieno Ojwach

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  2. How the Shape of Chemical Data Can Enable Data-Driven Materials Discovery

    Trends in Chemistry · 2021-01-10

    Jacqueline M. Cole

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  3. Relationships between Changes in Guest Ion Properties and in the Host Framework Topology in Ionic Coordination Polymers

    Crystal Growth & Design · 2021-07-12

    Pavel N. Zolotarev

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  4. The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies

    CrystEngComm · 2021-12-15

    David S. Hughes, Ann L. Bingham, Michael B. Hursthouse, Terry L. Threlfall, Andrew D. Bond

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  5. Synthesis, substitution kinetics, DNA/BSA binding and cytotoxicity of tridentate N^E^N (E = NH, O, S) pyrazolyl palladium(II) complexes

    JBIC Journal of Biological Inorganic Chemistry · 2022-10-05

    Reinner O. Omondi, Adewale Oluwaseun Fadaka, Amos A. Fatokun, Deogratius Jaganyi, Stephen Otieno Ojwach

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  6. Machine Learning Approaches for Predicting Crystal Systems: A Brief Review and a Case Study

    Lecture notes in computer science · 2023-01-01

    Gaetano Settembre, Nicola Corriero, Nicoletta Del Buono, Flavia Esposito, Rosanna Rizzi

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  7. Electronic and ring size effects of N-heterocyclic carbenes on the kinetics of ligand substitution reactions and DNA/protein interactions of their palladium(II) complexes

    BioMetals · 2023-05-15

    Reinner O. Omondi, Deogratius Jaganyi, Stephen Otieno Ojwach

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  8. Heterocyclic (pyrazine)carboxamide Ru( ii ) complexes: structural, experimental and theoretical studies of interactions with biomolecules and cytotoxicity

    RSC Advances · 2024-01-01

    Nokwanda Tsaulwayo, Reinner O. Omondi, Paranthaman Vijayan, Nicole Remaliah Samantha Sibuyi, Miché Desline Meyer, Mervin Meyer, Stephen Otieno Ojwach

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  9. Aspects of Isostructurality and Polymorphism in a Diverse Group of Monosubstituted Acetanilides

    Crystal Growth & Design · 2024-03-04

    L. Susanne Huth, Terry L. Threlfall, David S. Hughes

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  10. What has scripting ever done for us? The CSD Python application programming interface (API)

    Journal of Applied Crystallography · 2024-07-15

    Richard A. Sykes, Natalie T. Johnson, Christopher J. Kingsbury, Jürgen Harter, Andrew G. P. Maloney, Isaac J. Sugden, Suzanna Clare Ward, Ian J. Bruno, Stewart A. Adcock, P.A. Wood, Patrick McCabe, Alexandru A. Moldovan, Francis L. Atkinson, Ilenia Giangreco, Jason C. Cole

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  11. Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design

    Crystal Growth & Design · 2024-08-19

    Ioanna Pallikara, Jonathan Michael Skelton, Lauren E. Hatcher, Anuradha R. Pallipurath

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  12. Molecule Empowerment and Crystal Desensitization: A Multilevel Structure–Property Analysis toward Designing High-Energy Low-Sensitivity Layered Energetic Materials

    ACS Applied Materials & Interfaces · 2024-08-30

    Xiaokai He, Chao Chen, Zhixiang Zhang, Tao Yu, Linyuan Wen, Yilin Cao, Yingzhe Liu

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  13. π-π2max: Bridging molecular characteristics to crystal packing in nitro-containing two-dimensional energetic materials

    Defence Technology · 2025-02-17

    Xiaokai He, Chao Chen, Zhixiang Zhang, Linyuan Wen, Yiding Ma, Yilin Cao, Yingzhe Liu

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