Kinetic and thermodynamic properties of liquid zinc: An ab initio molecular dynamics study

Qiao, Jie; Zhang, Laiqi; Hui, Xidong; Lin, Junpin

doi:10.1016/j.commatsci.2017.09.034

Search citation statements

Order By: Relevance

Paper Sections

Select...

Hit-to-lead Optimization1

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2019

2024

Publication Types

Select...

Article5

Book1

Relationship

Self Cite0

Independent6

Authors

Journals

Cited by 10 publications

(1 citation statement)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The optimization process often leads to an increase in the binding energy with the target protein, and/or an improvement in the ADMET properties. This process requires structural modifications which improve the functionality of a molecule (Jorgensen, 2009;Maynard et al, 2016;Qiao et al, 2018;Stevens, 2014). The ADMETopt webtool (Yang et al, 2018) was used for the optimization of the three selected compounds based on the ADMET properties to improve the drug-likeness.…”

Section: Hit-to-lead Optimizationmentioning

confidence: 99%