Predictive Power of Different Types of Experimental Restraints in Small Molecule Docking: A Review.
J Chem Inf Model
; 58(2): 225-233, 2018 02 26.
Article
en En
| MEDLINE
| ID: mdl-29286651
ABSTRACT
Incorporating experimental restraints is a powerful method of increasing accuracy in computational protein small molecule docking simulations. Different algorithms integrate distinct forms of biochemical data during the docking and/or scoring stages. These so-called hybrid methods make use of receptor-based information such as nuclear magnetic resonance (NMR) restraints or small molecule-based information such as structure-activity relationships (SARs). A third class of methods directly interrogates contacts between the protein receptor and the small molecule. This work reviews the current state of using such restraints in docking simulations, evaluates their feasibility across broad systems, and identifies potential areas of algorithm development.
Palabras clave
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Bibliotecas de Moléculas Pequeñas
/
Simulación del Acoplamiento Molecular
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Año:
2018
Tipo del documento:
Article