CReM-agent
Agent-driven molecular optimization combining CReM transformations with molecular docking in a logged, restartable workflow.
Selected projects
StreaMD
Open-source toolkit for automated setup, execution, restart, and analysis of molecular dynamics simulations across many biomolecular complexes.
CReM-opt
Docking-guided evolutionary molecular optimization using chemically constrained CReM fragment replacements.
MIL-based QSAR modeling
Conformational-ensemble QSAR using multi-instance learning and chirality-aware 3D pharmacophore descriptors.
ChEMBL datasets collection
Automated retrieval and preprocessing of ChEMBL bioactivity data for QSAR modeling.
HPC stats scripts
Utilities for summarizing CPU, GPU, memory, and efficiency for SLURM and PBS scheduled jobs.
CACHE Challenge #1. Team participation
Prospective hit finding for the ligand-naive LRRK2-WDR domain using de novo design, docking, molecular dynamics, and MM/GBSA.
Tubulin inhibitor SAR studies
Docking, molecular dynamics, and interaction analysis used to interpret experimental SAR for tubulin-targeting compound series.
EasyDock
Contribution to a scalable and restartable molecular docking platform, my contribution was focused on the AutoDock Vina workflow.