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Wang-Lin-boop/README.md

Hi there πŸ‘‹

πŸ”­ I'm Lin Wang (ηŽ‹ζž—), a Ph.D. student of ShanghaiTech University, supervised by Fang Bai (η™½θŠ³).

πŸ˜„ My research interests are focused on developing artificial intelligence methods for the lead discovery and applying them to design drugs for the treatment of cancer, inflammation, neurodegenerative diseases, and chronic illnesses. I have a particular interest in developing molecular modulators for protein conformational changes and protein-protein interactions. I am dedicated to advancing computational methods for molecular representation learning and molecular design to revolutionize drug discovery approaches.

🌱 My Representative Works

  • GeminiMol: a generic molecular representation model pre-trained on a miniaturized dataset (39,290), which incorporates conformational space profile into molecular representation learning. BioRxiv GitHub
  • PPI-Miner: a motif-driven PPI identification method, that can be applied to discovering novel PPIs, the rational design of molecular glues, and protein vaccines. Using the PPI-Miner, we developed the first potential substrates database of CRBN, serving the rational design of molecular glue degraders. [Journal of Chemical Information and Modeling] [Online Database]
  • Discovery of PPI disruptors by targeting the SARS-CoV-2 spike protein. [Journal of Medicinal Chemistry | Acta Pharmacologica Sinica]

Pinned

  1. GeminiMol GeminiMol Public

    Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.

    Python 14 4

  2. PPI-Miner PPI-Miner Public

    A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design

    Shell 13 4

  3. Biodb-Search Biodb-Search Public

    A user-friendly biomedical database integration interface.

    HTML 6

  4. GetPDB GetPDB Public

    Download pdb/protein structures using Uniprot id; This script will download related PDB files, extract chains(Optional), remove duplicates(Optional, maybe lost some conformation changed structures)…

    Shell 31 3

  5. AutoMD AutoMD Public

    Easy to get started with molecular dynamics simulation.

    Shell 31 5