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insilicoai/README.md

Hi there 👋

Vikas Kumar

AI-Driven Drug Discovery | Computational Biologist | Molecular Modeling & Simulations

Google Scholar ORCID Scopus LinkedIn

👤 About Me

I am a Computational Biologist and AI-driven Drug Discovery Researcher currently working as a Postdoctoral Researcher at BCMaterials, Spain.

My research integrates machine learning, deep learning, molecular modeling, and high-performance computing to solve complex biological problems and accelerate the discovery of novel therapeutics.

🎯 Current Focus

  • AI for multi-target drug discovery
  • Generative AI, QSAR-GNNs, and RNA-seq
  • Computational drug design & Bio-AI workflows
  • ML-assisted virtual screening pipelines

🔬 Research Interests

  • AI/ML & Deep Learning in Drug Discovery
  • QSAR Modeling & Virtual Screening
  • Molecular Docking & MD Simulations
  • Protein–Ligand Interactions
  • Graph Neural Networks
  • Bioinformatics & Omics Data Analysis

🛠️ Tech Stack & Tools

Python PyTorch TensorFlow scikit-learn RDKit DeepChem

GROMACS AutoDock Vina Linux SLURM CUDA

Jupyter Pandas NumPy R SQL BioPython

🚀 Featured Projects

Deep Learning Virtual Screening

AI-driven QSAR and virtual screening workflow using machine learning and deep learning.

🔗 Repository:
https://github.com/drvikaskumar/deep-learning-virtual-screening

BRD4BD2 PROTAC MD Simulation

Molecular dynamics simulation workflows for targeted protein degradation studies.

🔗 Repository:
https://github.com/drvikaskumar/BRD4BD2-PROTAC-MD-Simulation

📊 GitHub Stats

Turning complex biology into actionable insights through computation and AI.

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  1. BRD4BD2-PROTAC-MD-Simulation BRD4BD2-PROTAC-MD-Simulation Public

    Input files and modeled structures used in MD simulations of BRD4BD2-MZ1/AT1 complexes for targeted protein degradation study

    PostScript

  2. IBM-Applied-Data-Science-Capstone IBM-Applied-Data-Science-Capstone Public

    Jupyter Notebook

  3. SpaceX-Dashboard SpaceX-Dashboard Public

    Jupyter Notebook

  4. tesla-gme-dashboard tesla-gme-dashboard Public

    Jupyter Notebook