Molecular Modeling in Drug Design.

Rebecca Wade,Outi Salo-Ahen

doi:10.3390/molecules24020321

Abstract

This Special Issue contains thirteen articles that provide a vivid snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges [...].

Highlights

The eight Original Research Articles, three Reviews, one Opinion, and one Perspective explore the application of computational methods, ranging from virtual screening and pharmacophore modelling through artificial intelligence and machine learning to molecular dynamics simulation and enhanced sampling to drug design against diverse targets, including protein-protein interfaces and membrane protein receptors
Three of the Original Research Articles describe the application of enhanced molecular dynamics (MD) simulation methods to drug design problems
Cao et al [1] investigated ligand recognition in the neuronal adenosine receptor type 2A. This G-protein coupled receptor (GPCR), a promising drug target for neurogenerative diseases, was embedded in a solvated neuronal-like membrane and its interaction with a high-affinity antagonist was studied by well-tempered metadynamics

Summary

Introduction

Three of the Original Research Articles describe the application of enhanced molecular dynamics (MD) simulation methods to drug design problems. This Special Issue contains thirteen articles that provide a vivid snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges.

Results

Conclusion