SAMPL Challenge

SAMPL Challenge

The SAMPL Challenge (Statistical Assessment of the Modeling of Proteins and Ligands) is a series of computational chemistry competitions designed to advance the field of drug discovery. The challenge is organized by the SAMPL Organizing Committee, a group of researchers from various institutions around the world.

Overview

The SAMPL Challenge aims to improve the accuracy of molecular modeling and simulation techniques in predicting the properties of proteins and ligands. These properties are crucial in the process of drug design and pharmacology, as they can influence the effectiveness of potential drugs.

Structure of the Challenge

Each SAMPL Challenge consists of several sub-challenges, each focusing on a different aspect of molecular modeling. These may include predicting the binding affinities of ligands to a particular protein, the solvation free energies of small molecules, or the partition coefficients of compounds between different solvents.

Importance in Drug Discovery

The SAMPL Challenge plays a significant role in drug discovery by providing a platform for researchers to test and improve their computational models. The results of the challenge can help to identify the most promising techniques for predicting the properties of proteins and ligands, which can in turn accelerate the process of drug discovery.

See Also

• Drug discovery
• Computational chemistry
• Molecular modeling
• Protein-ligand interaction