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lexin-chen/README.md

Welcome ๐Ÿ‘‹

๐Ÿ‘‹ Building tools for drug discovery using molecular modeling + machine learning.

โšก Creator of MDANCE (open-source clustering for large-scale chemical data); 6 first-author papers.

๐Ÿค– Experience in using machine learning for DNA-Encoded Libraries hit identification.

๐Ÿ’Š At Revolution Medicines, I design workflows for macrocycle drug discovery, predicting bioactive conformations and linking molecular flexibility to permeability.


๐Ÿ“ซ Let's connect: My Website

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  1. mqcomplab/MDANCE mqcomplab/MDANCE Public

    MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.

    Python 120 11

  2. mqcomplab/PRIME mqcomplab/PRIME Public

    protein structure prediction with precision

    Python 27 1

  3. mqcomplab/DELight mqcomplab/DELight Public

    targeted undersampling strategy for DEL

    Python 14

  4. md-starters md-starters Public

    setup/analysis of molecular dynamics simulations for membrane proteins

    Python 6

  5. mqcomplab/SIE_descriptors mqcomplab/SIE_descriptors Public

    quantifying specific ion effects through charge transfer models

    Python 6 2

  6. SciArt SciArt Public

    aesthetic 3D images of biomolecules on Blender

    Tcl 3