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  • Shanghai Institute of Materia Medica, Chinese Academy of Sciences
  • Shanghai, China

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  • Genetic_Chemical_Perturbations Public

    Python Updated Feb 17, 2025

  • NP-XB Public

    Halogen Bond in Natural Product-Based Drug Design: Enhancing Bioactivity and Target Binding

    Python Updated Jan 16, 2025

  • D3EGFR Public

    PHP MIT License Updated Feb 24, 2024

  • Protein-XB Public

    Python Updated Feb 21, 2024

  • vsREMD Public

    Forked from Ceiba-Wu/vsREMD

    GROMACS-2022.5

    C++ Updated Dec 13, 2023

  • rags Public

    Forked from run-llama/rags

    Build ChatGPT over your data, all with natural language

    Python MIT License Updated Nov 27, 2023

  • D3Solubility Public

    Unexpected Effect of Halogenation on the Water Solubility of Small Organic Compounds.

    Python Updated Nov 27, 2023

  • DeepPurpose Public

    Forked from kexinhuang12345/DeepPurpose

    A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

    Jupyter Notebook BSD 3-Clause "New" or "Revised" License Updated Oct 30, 2023

  • openpom Public

    Forked from BioMachineLearning/openpom

    Replication of the Principal Odor Map paper by Lee et al (2022). The model is implemented such that it integrates with DeepChem

    Jupyter Notebook MIT License Updated Sep 1, 2023

  • Ligand-Protein-pocket-interaction-Prediction Public

    Forked from 957-z/Ligand-Protein-pocket-interaction-Prediction

    Ligand-Protein Pocket Interaction Prediction Considering Protein Dynamic Features

    Jupyter Notebook Updated Aug 18, 2023

  • ShellECIF Public

    Implementation of ShellECIF

    Jupyter Notebook MIT License Updated Jun 2, 2023

  • hb_xb_microenv Public

    the gjf files of 6 systems

    Python Updated Feb 11, 2023

  • sars-cov-2-omicron-trimer Public

    md_input_files for WT Delta Omicron spike trimers-ACE2 and RBD-HLX70

    Updated Jul 15, 2022

  • Omicron_RBD_MD Public

    Molecular dynamics simulations of Omicron RBD

    1 1 Updated Dec 17, 2021

  • D3Hit2Lead Public

    Hit-to-lead Optimization with Sequence to Sequence Recurrent Neural Network by Considering Compound and Protein Simultaneously

    Python Updated Sep 11, 2021

  • MultiDTI Public

    Forked from Deshan-Zhou/MultiDTI
    Python Updated Feb 24, 2021

  • rdkit Public

    Forked from rdkit/rdkit

    The official sources for the RDKit library

    C++ Other Updated Sep 3, 2019