Article

Computational Prioritization of Multi-Target Inhibitors: Explainable QSAR and Docking- Based Discovery of Dual AChE/BACE1 Chemotypes

2025-10-23

Abstract excerpt

<title>Abstract</title> <p>The discovery of dual acetylcholinesterase (AChE) and β-secretase (BACE1) inhibitors remains a promising strategy against multifactorial Alzheimer’s disease. Here, rigorously curated ChEMBL-derived data were used to develop explainable QSAR models for dual-inhibition prioritization. Molecules were standardized, near-duplicates were removed using a Tanimoto similarity threshold (≥ 0.80),...

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Literature Corpus work: 02666a7e-b2dc-5db7-9df0-5590651e8908
DOI: 10.21203/rs.3.rs-7718358/v1

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