Projects
Tools and platforms built at the intersection of computational chemistry, proteomics, and AI-guided drug discovery.
Surveyor Chemscape
active developmentAn interactive desktop application for visualizing and navigating chemical space across large molecular datasets. Supports multi-dataset comparison, PCA and UMAP projection in 2D and 3D, custom descriptor plotting, hover-to-structure display, and Böttcher complexity scoring — all in a dark/light-mode terminal aesthetic.
- PCA & UMAP projection (2D + 3D)
- Custom axis descriptor plots
- 20+ RDKit physicochemical descriptors
- Böttcher complexity scoring
- Hover molecule structure viewer
- Multi-dataset overlay & comparison
- Overlap analysis with centroid distance
- Dark / light mode toggle
- CSV & Excel drag-and-drop import
- High-DPI molecule rendering
Proteomics Platform
in progressA six-phase chemoproteomic platform for mapping the ligandable cysteinome across cell states using cysteine-reactive covalent probes organized as diastereomer sets. Integrates isoTOP-ABPP mass spectrometry with a sequential AlphaFold → molecular docking → molecular dynamics computational pipeline for structure-guided probe optimization.
- ~80% cysteinome coverage target
- Diastereomeric probe sets
- isoTOP-ABPP quantification
- AlphaFold structural modeling
- Cryptic pocket identification
- Allosteric site discovery
- AI-guided iterative design
- PPI interface targeting