T. Dung Dang

Comprehensive Chemical Space Exploration in De Novo Drug Design: An Algorithmically Constrained, Parallel Dual-Paradigm Framework Validated on BACE1

Isolated de novo drug design paradigms carry inherent vulnerabilities: ligand-based (LBDD) models risk unreliable extrapolation beyond their training domain, while structure-based (SBDD) genetic algorithms accumulate molecular size-bias across evolutionary generations. Furthermore, on structurally complex targets, depl...