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Computational Drug Discovery & Data Analysis Researcher | Docking, MD Simulation & Statistics

Profile Summary

I am a postgraduate microbiology researcher with practical experience in computational drug discovery, bioinformatics, and data analysis. My expertise includes: - Molecular docking using PyRx and AutoDock Vina - Protein-peptide docking using ADCP and Rosetta - Molecular dynamics (MD) simulation analysis - Protein-ligand interaction analysis using PyMOL and BIOVIA Discovery Studio - ADMET prediction using SwissADME and pkCSM - Statistical data analysis and visualization using R I have worked on research projects involving ABC transporters and phytochemical compounds, focusing on docking, simulation analysis, and data interpretation. I can assist with: - Protein-ligand and protein-peptide docking - MD simulation analysis (RMSD, RMSF, hydrogen bonding, SASA, stability profiling) - Statistical analysis (t-test, ANOVA, regression) and biological data visualization - Interaction visualization and structural analysis - ADMET profiling - Preparation of publication-ready figures and reports I aim to deliver accurate, reproducible, and well-documented computational and statistical analysis to support research and drug discovery projects. I can also assist in preparing results suitable for research publications and academic work.

Subject Matter Expertise

• ☆ Molecular Docking
• ☆ Chemoinformatics
• ☆ Computational Biology
• ☆ Microbiology
• ☆ Bioinformatics

Services

• Writing
• Research
• Data & AI

Writing Medical Writing

Research Gap Analysis, Scientific and Technical Research

Data & AI Statistical Analysis, Data Visualization

Work Experience

Research Student (Bioinformatics & Drug Discovery)

Academic Research

August 2024 - Present

Education

M.Sc. Microbiology

The Institute of Science, Mumbai

July 2024 - April 2026

Certifications

• Applications of Free Energy Calculations in Modern Drug Discovery

  Schrödinger

  January 2026 - Present

• Visualizing Science with PyMOL 3

  Schrödinger

  December 2025 - Present

• Applied Statistics Using R

  DevResearch & Labcraft Institute

  September 2025 - Present

• Hands-on Workshop on Molecular Docking

  DevResearch & Department of Microbiology, Institute of Science, Mumbai

  January 2025 - Present

Publications

JOURNAL ARTICLE

Yash Pawar(2025). In Silico Elucidation of the Inhibitory Mechanism of Chickpea Peptide CaNCR63 against Staphylococcus aureus Sortase A . International Journal of Emerging Technologies and Innovative Research (JETIR). 12. (10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString d766--d779. IJ Publication