From Data to Knowledge: Systematic Review of Tools for Automatic Analysis of Molecular Dynamics Output

An increasing number of crystal structures available on one side, and the boost of computational power available for computer-aided drug design tasks on the other, have caused that the structure-based drug design tools are intensively used in the drug development pipelines. Docking and molecular dynamics simulations, key representatives of the structure-based approaches, provide detailed information about the potential interaction of a ligand with a target receptor. However, at the same time, they require a three-dimensional structure of a protein and a relatively high amount of computational resources. Nowadays, as both docking and molecular dynamics are much more extensively used, the amount of data output from these procedures is also growing. Therefore, there are also more and more approaches that facilitate the analysis and interpretation of the results of structure-based tools. In this review, we will comprehensively summarize approaches for handling molecular dynamics simulations output. It will cover both statistical and machine-learning-based tools, as well as various forms of depiction of molecular dynamics output.

Automated summary

With the increased availability of crystal structures and computational power, structure-based drug design tools have been extensively used in drug development. Docking and molecular dynamics simulations provide detailed information about ligand-receptor interactions, but require protein structures and computational resources. As the use of docking and molecular dynamics grows, the output data also increases, necessitating approaches to analyze and interpret the results of these tools.