13 papers · ranked by Valyu relevance
Wei Zhang, Jonathan A Fine, Christopher Sculley, Jordon McGraw + 1 more
The representation of complex biomolecular structures and interactions is a difficult challenge across life sciences. Researchers and students use unintuitive 2D representations to gain an intuitive understanding of 3D space and molecular interactions. Since this is cumbersome for complex structures, such as…
Authors not listed
For decades, molecular visualization software has been fundamental to education and research in chemistry, structural biology, and materials science. These tools have enabled the inspection of structures, dynamics, and interactions, yet their reliance on two-dimensional (2D) interfaces imposes persistent limitations.…
Christina Humer, Henry Heberle, Floriane Montanari, Thomas Wolf + 4 more
The introduction of machine learning to small molecule research – an inherently multidisciplinary field in which chemists and data scientists combine their expertise and collaborate – has been vital to making screening processes more efficient. In recent years, numerous models that predict pharmacokinetic properties or…
Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard van Westen
This manuscript describes the development and architecture of the GenUI software platform for integration of molecular generators. The source code for the components of the platform is available in the following repositories: https://github.com/martin-sicho/genui https://github.com/martin-sicho/genui-gui…
Kevin Mildau, Christoph Büschl, Jürgen Zanghellini, Justin J.J. van der Hooft
Computational metabolomics workflows have revolutionized the untargeted metabolomics field. However, the organization and prioritization of metabolite features remains a laborious process. Organizing metabolomics data is often done through mass fragmentation-based spectral similarity grouping, resulting in feature sets…
Authors not listed
The rapid advancement in machine-learned interatomic potentials (MLIPs) and the proliferation of uni- versal MLIPs (uMLIPs) have significantly broadened their application scope. Community benchmarks and leaderboard rankings are frequently updated, providing statistical insights into overall progress. However, the…
David Meijer, Marnix H. Medema, Justin J. J. van der Hooft
Effective visualization of small molecules is paramount in conveying concepts and results in cheminformatics. Scalable vector graphics (SVG) are preferred for creating such visualizations, as SVGs can be easily altered in post-production and exported to other formats. A wide spectrum of software applications already…
Christina Humer, Rachel Nicholls, Henry Heberle, Moritz Heckmann + 7 more
Chemical reaction optimization (RO) is an iterative process that results in large and high-dimensional datasets. Current tools only allow for limited analysis and understanding of parameter spaces, making it hard for scientists to review or follow changes throughout the process. With the recent emergence of using…
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Effective visualization of complex synthesis routes is critical for computeraided synthesis planning (CASP), yet current solutions are limited in scope, integration flexibility, and chemical intuition. We introduce RouteWise, a versatile, containerized web application designed to address these unmet needs. Its modular…
Hootan Roshandel, Matthew Shammami, Shiyun Lin, Yin-Pok Wong + 1 more
The rise of virtual and online education in recent years has led to the development and popularization of many online tools, notably 3D models and augmented reality (AR), for visualizing various structures in chemical sciences. The majority of the developed tools focus on either small molecules or biological systems…
Murat Cihan Sorkun, Dajt Mullaj, J. M. Vianney A. Koelman, Süleyman Er
Visualizing chemical spaces streamlines the analysis of molecular datasets by reducing the information to human perception level, hence it forms an integral piece of molecular engineering, including chemical library design, high-throughput screening, diversity analysis, and outlier detection. We present here ChemPlot…
Oliver Lee, Malte Gather, Eli Zysman-Colman
We describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline, including large-scale batch submission of calculations, analysis and results parsing, the generation of 3D density plots and 2D graphs of…
Simon Bennie, Kara Ranaghan, Helen Deeks, Heather Goldsmith + 3 more
The reemergence of virtual reality (VR) in the last few years has led to affordable commodity hardware that can offer new ways to teach, communicate and engage with difficult concepts, especially those which involve complicated 3D motion and spatial manipulation. In a higher education context, these immersive…