Projects / Drug Design / gp130
CADD, General Overview

Computer Aided Drug Discovery & Structural Design

This section highlights the methodologies and techniques I have applied across diverse target systems, ranging from small-molecule inhibitors to modified peptides. The cornerstone of my methodology is the Iterative Feedback Loop: a rigorous process of aligning 3D structural modeling with empirical assay results to drive discovery.

Rational Scaffold Modification:

  • Utilizing structural data to guide the chemical synthesis of analogs with improved affinity

Virtual Screening & Combinatorial Chemistry:

  • Large-scale database mining (e.g., ZINC) followed by targeted combinatorial library design.

ADMET & Bioavailability Profiling:

  • Early-stage assessment of absorption, metabolism, and toxicity to ensure clinical viability.

Data Alignment:

  • Statistical correlation of computational docking scores and binding energies with in vitro and in vivo experimental data.