Computational Alchemy: Leveraging Structure-Based Virtual Screening and ML Scoring In the relentless pursuit of novel therapeutics, computational methods have become…
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This 3D visualization represents a t-SNE plot of single-cell RNA sequencing data from a complex tissue sample. t-SNE is a powerful dimensionality reduction technique that allows us to visualize high-dimensional data (in this case, gene expression profiles of individual cells) in a lower-dimensional space while preserving local relationships between data points.
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The Free Energy Landscape (FEL) of c-myc/max protein interactions. Four distinct minimal energy basins were discovered using enhanced sampling methods of Molecular Dynamics Simulations
– Gunasinghe et.al, 2023
Computational Alchemy: Leveraging Structure-Based Virtual Screening and ML Scoring In the relentless pursuit of novel therapeutics, computational methods have become…
Unsupervised ML in Drug Discovery (I): Intro Drug discovery is a challenging process, primarily due to the vast combinatorial chemical…
QSAR of Small Molecule Drugs: The Use of Neural Networks Quantitative Structure-Activity Relationships (QSAR), the cornerstone of modern drug discovery,…
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