Ravindranathan, Krishna; Tirado-Rives, Julian; Jorgensen, William L.; Guimaraes, Cristiano R. W. published the artcile< Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model>, Synthetic Route of 1524-40-9, the main research area is dielec constant scoring model protein ligand electrostatics; CDK2 Factor Xa p38 PDE10A carbonic anhydrase drug target.
A variable dielec. model based on residue types for better description of protein-ligand electrostatics in MM-GBSA scoring is reported. The variable dielec. approach provides better correlation with binding data and reduces the score dynamic range, typically observed in the standard MM-GB/SA method. The latter supports the view that exaggerated enthalpic separation between weak and potent compounds due to the lack of shielding effects in the model is greatly responsible for the wide scoring spread.
Journal of Chemical Theory and Computation published new progress about Dielectric constant. 1524-40-9 belongs to class amides-buliding-blocks, and the molecular formula is C6H6FNO2S, Synthetic Route of 1524-40-9.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics