With the potential of improving virtual screening outcome, MM-PB/GBSA has become a disputed method that requires extensive testing and tuning to provide the optimal results. One of the tuning factors is the internal or solute dielectric constant. We have applied three test sets with receptors of different categories and libraries from different sources to investigate the underlying issue related to this constant. We discovered that increasing internal dielectric value does not improve the virtual screening enrichment qualitatively. More interestingly, nonpolar and polar calculated energies act differently in libraries with different molecular weight distributions. From this work, the performance of MM-PBSA rescoring in virtual screening is more library- than receptor-dependent.
Rescoring Virtual Screening Results with the MM-PBSA Methods: Beware of Internal Dielectric Constants / X. Hu, A. Contini. - In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. - ISSN 1549-9596. - 59:6(2019 May 07), pp. 2714-2728.
|Titolo:||Rescoring Virtual Screening Results with the MM-PBSA Methods: Beware of Internal Dielectric Constants|
HU, XIAO (Primo)
CONTINI, ALESSANDRO (Ultimo) (Corresponding)
|Parole Chiave:||Docking; Drug design; molecular mechanics;|
|Settore Scientifico Disciplinare:||Settore CHIM/06 - Chimica Organica|
Settore CHIM/02 - Chimica Fisica
Settore CHIM/08 - Chimica Farmaceutica
|Progetto:||Modulation of glycolytic flux as a new approach for treatment of atherosclerosis and plaque stabilization: a multidisciplinary study (MOGLYNET)|
|Data di pubblicazione:||7-mag-2019|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1021/acs.jcim.9b00095|
|Appare nelle tipologie:||01 - Articolo su periodico|