An integrated approach with new strategies for QSAR models and lead optimization.

ABSTRACT:

Background

Computational drug design approaches are important for shortening the time and reducing the cost for drug discovery and development. Among these methods, molecular docking and quantitative structure activity relationship (QSAR) play key roles for lead discovery and optimization. Here, we propose an integrated approach with core strategies to identify the protein-ligand hot spots for QSAR models and lead optimization. These core strategies are: 1) to generate both residue-based and atom-based interactions as the features; 2) to identify compound common and specific skeletons; and 3) to infer consensus features for QSAR models.

Results

We evaluated our methods and new strategies on building QSAR models of human acetylcholinesterase (huAChE). The leave-one-out cross

SUBMITTER: Hsu HH 

PROVIDER: S-EPMC5374651 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature