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MISATO is a database for structure-based drug discovery that combines quantum mechanics data with molecular dynamics simulations on ~20,000 protein–ligand structures. The artificial intelligence models included provide an easy entry point for the machine learning and drug discovery communities.
A fast and versatile three-dimensional cell-based model, called SimuCell3D, is developed for high-resolution simulations of large and complex biological tissues. SimuCell3D natively integrates intra- and extracellular entities, including extracellular matrix, nuclei and polarized cell surfaces.
The authors introduce two cellular barcoding tools: CellBarcode, for extracting and filtering diverse DNA barcodes from bulk and single-cell sequencing data; and CellBarcodeSim, for simulating barcoding experiments, thus enabling the investigation of the impact of biological and technical factors on barcode detection.
