Multiple ligand screening methods

FREE ENERGY BASED MULTIPLE-LIGAND SCREENING METHODS -DYNAMICS AND CMC/MD... 

Enhancements to the Free Energy Based Multiple-Ligand Screening Methods... 

New Free Energy Based Methods for Ligand Binding from Detailed Structure-Function to Multiple-Ligand Screening... 

S. Banba, Z. Guo, and C. L. Brooks III, New free energy based methods for ligand binding from detailed structure-function to multiple-ligand screening, in Free Energy... 

An important question that needs to be addressed in any screening study is the determination of whether or not the ligand is non-covalently bound to the active site of the target protein. A number of simple GPC spin column ESI-MS screening methods have been developed to answer this question. These methods include the use of mutated proteins where the active site has been modified, GPC spin column/ESI-MS coupled with NMR (GPC spin column/MS/NMR) and displacement of known binders. Titration experiments with molar excesses of ligand to protein (described below in Section 2.3.3.2.4) can also be used to determine whether single or multiple binding sites are available in the protein. 

So SS, Karplus M. Evaluation of designed ligands by a multiple screening method application to glycogen phosphorylase inhibitors constructed with a variety of approaches. J Comput Aided Mol Des 2001 15(7) 613-647. 

Hessler G, Zimmermann M, Matter H, et al. Multiple-ligand-based virtual screening Methods and applications of the MTree approach. J Med Chem 2005 48 6575-6584. 

---