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-Reference-Cited by-同舟云学术

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

Published:2010-09-14 Issue:39 Volume:114 Page:12666-12678
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Fanfrlík Jindřich¹,Bronowska Agnieszka K.¹,Řezáč Jan¹,Přenosil Ondřej¹,Konvalinka Jan¹,Hobza Pavel¹

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, 166 10 Prague 6, Czech Republic, Heidelberg Institute for Theoretical Studies, D-69118 Heidelberg, Germany, and Department of Physical Chemistry, Palacký University, 771 46 Olomouc, Czech Republic

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp1032965

Reference83 articles.

1. Discovery of Novel Nitrobenzothiazole Inhibitors for Mycobacterium tuberculosis ATP Phosphoribosyl Transferase (HisG) through Virtual Screening

2. Discovery of Novel Human Histamine H4 Receptor Ligands by Large-Scale Structure-Based Virtual Screening

3. Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening

4. Structure-based discovery of 2-adrenergic receptor ligands

5. The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

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