China
Africa
Explore chapters and articles related to this topic
Dendrimer Space Concept: A Futuristic Vision in Nanomedicine to Develop New Drugs
Published in Anne-Marie Caminade, Cédric-Olivier Turrin, Jean-Pierre Majoral, Phosphorus Dendrimers in Biology and Nanomedicine, 2018
Serge Mignani, Jean-Pierre Majoral
Very importantly, helpful simple optimization or selection metrics/indices were implemented in order to navigate inside the different chemical spaces either for the selection of compounds in the existing collections or for the design of compounds to be synthesized. Thus, in order to avoid property inflation (e.g., e-ADMET parameters), molecular mass properties (molecular obesity), and lipophilicity (logP) during the multidimensional approaches of the progression from hit to lead and then to final drug molecule, the concept of LE indice has been emphasized. LE is defined as the Gibbs free energy of binding per non-hydrogen (heavy) atoms. These crucial metrics abolish the concept that only the potency is the appropriate driver for medicinal chemistry optimization. Other metrics were also described such as size-independent ligand efficiency (SILE), lipophilic ligand efficiency (LLE), enthalpic efficiency (EE), and, very recently, drug efficiency (DRUGeff), which is a simple parameter that accounts for all the factors influencing compound concentration at the site of action. A helpful summary and analysis of these different metrics/indices have been mentioned in the Keseru and Hann’s review [42].
Screening and identification of novel inhibitors against human 4-aminobutyrate-aminotransferase: A computational approach
Published in Egyptian Journal of Basic and Applied Sciences, 2018
S. Vijayakumar, G. Kasthuri, S. Prabhu, P. Manogar, N. Parameswari
The molecular docking study was used to execute in Glide Xtra precision (XP) docking mode. It was used to predict the binding affinities between the target to ligand, ligand efficiency, and ligand inhibitory constant to the target. The complex of thirty-two ligands is docked with the active site of the target by using Glide Xtra precision (XP) which docks ligands flexibly [32[33]–34] . The energetic small molecules will have accessible poses that avoid these penalties and also get good docking scores. It reveals to have accurate hydrophobic contacts between targets to ligand.