Molecular docking: a powerful approach for structure-based drug discovery
Molecular docking has become an increasingly important tool for drug discovery. In this
review, we present a brief introduction of the available molecular docking methods, and their …
review, we present a brief introduction of the available molecular docking methods, and their …
[HTML][HTML] Molecular modeling in drug discovery
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …
the market, the application of computer-aided drug design has been recognized as a …
A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of …
The discovery of various protein/receptor targets from genomic research is expanding
rapidly. Along with the automation of organic synthesis and biochemical screening, this is …
rapidly. Along with the automation of organic synthesis and biochemical screening, this is …
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
This paper describes the development of a simple empirical scoringfunction designed to
estimate the free energy of binding for aprotein–ligand complex when the 3D structure of the …
estimate the free energy of binding for aprotein–ligand complex when the 3D structure of the …
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
New empirical scoring functions have been developed to estimate the binding affinity of a
given protein-ligand complex with known three-dimensional structure. These scoring …
given protein-ligand complex with known three-dimensional structure. These scoring …
Virtual screening—an overview
Recent advances in combinatorial chemistry and high-throughput screening have made it
possible for chemists to synthesize large numbers of compounds. However, this is still a …
possible for chemists to synthesize large numbers of compounds. However, this is still a …
Knowledge-based scoring function to predict protein-ligand interactions
The development and validation of a new knowledge-based scoring function (DrugScore) to
describe the binding geometry of ligands in proteins is presented. It discriminates efficiently …
describe the binding geometry of ligands in proteins is presented. It discriminates efficiently …
A general and fast scoring function for protein− ligand interactions: a simplified potential approach
A fast, simplified potential-based approach is presented that estimates the protein− ligand
binding affinity based on the given 3D structure of a protein− ligand complex. This general …
binding affinity based on the given 3D structure of a protein− ligand complex. This general …
The PDBbind database: Collection of binding affinities for protein− ligand complexes with known three-dimensional structures
We have screened the entire Protein Data Bank (Release No. 103, January 2003) and
identified 5671 protein− ligand complexes out of 19 621 experimental structures. A …
identified 5671 protein− ligand complexes out of 19 621 experimental structures. A …
Approaches to the description and prediction of the binding affinity of small‐molecule ligands to macromolecular receptors
The influence of a xenobiotic compound on an organism is usually summarized by the
expression biological activity. If a controlled, therapeutically relevant, and regulatory action …
expression biological activity. If a controlled, therapeutically relevant, and regulatory action …