A new simple empirical function has been developed that estimates the free energy of binding for a given protein-ligand complex of known 3D structure. The function takes into account hydrogen bonds, ionic interactions, the lipophilic protein-ligand contact surface and the number of rotatable bonds i
SCORE: A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand Complex
β Scribed by Renxiao Wang; Liang Liu; Luhua Lai; Youqi Tang
- Publisher
- Springer-Verlag
- Year
- 1998
- Tongue
- English
- Weight
- 152 KB
- Volume
- 4
- Category
- Article
- ISSN
- 1610-2940
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract In this study, a novel method was developed to predict the binding affinity of proteinβligand based on a comprehensive set of structurally diverse proteinβligand complexes (PLCs). The 1300 PLCs with binding affinity (493 complexes with __K__~d~ and 807 complexes with __K__~i~) from the
The theory and practice of a simple fluorimetric method for the estimation of ligand binding parameters in ligand-enzyme complexes is described. In this method, the concentration of a ligand-binding enzyme and the dissociation constant of a ligand-enzyme complex were estimated solely from the total
noted that the parameter values reported by Kearns and Wilson were derived from a one-dog study. No literature information regarding the pharmacokinetics of I in nephrectomized dogs is available. In this study, serum concentrations of I in nephrectomized dogs were lower than the corresponding conce
The synthesis, receptor binding, and preliminary structural characterisation of trishomocubanes of types pentacyclo [5.4.0.02'6.03'lΒ°.05'9]undecylamines and 4-azahexacyclo[5.4.1.0E'6.03'lΒ°.05'9.08'll]dodecanes are described. These ligands demonstrated high selectivity and affinity for the sigma bind