Implementing QM in docking calculations: is it a waste of computational time?
Author:
Funder
UKZN
Publisher
Elsevier BV
Subject
Drug Discovery,Pharmacology
Reference66 articles.
1. Target-related applications of first principles quantum chemical methods in drug design;Cavalli;Chem. Rev.,2006
2. AlgoGen: a tool coupling a linear-scaling quantum method with a genetic algorithm for exploring non-covalent interactions;Barberot;Comput. Theor. Chem.,2014
3. Challenges and advances in computational docking: 2009 in review;Yuriev;J. Mol. Recognit.,2011
4. Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: development and application on kinase inhibitors;Rao;J. Comput. Chem.,2013
5. A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands;Fanfrlík;J. Phys. Chem. B,2010
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