📌About Us
We are a drug discovery team with an interest in the development of publicly available open-source customizable cheminformatics tools to be used in computer-assisted drug discovery. We belong to the Laboratory of Bioactive Compounds Research and Development (LIDeB) of the National University of La Plata (UNLP), Argentina. Our research group is focused on computer-guided drug repurposing and rational discovery of new drug candidates to treat epilepsy and neglected tropical diseases.
💻Web Site https://lideb.biol.unlp.edu.ar
SOMoC
SOMoC is a clustering methodology based on the combination of molecular fingerprinting, dimensionality reduction by the Uniform Manifold Approximation and Projection (UMAP) algorithm and clustering with the Gaussian Mixture Model (GMM) algorithm.
If you are looking to contact us, please send a mail to [email protected] or contact us by Twitter (https://twitter.com/LIDeB_UNLP)
Citation:
iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules
Denis N. Prada Gori, Manuel A. Llanos, Carolina L. Bellera, Alan Talevi, and Lucas N. Alberca
Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.2c00265