# Recent progress in molecular simulation methods for drug binding kinetics

Source: [Recent progress in molecular simulation methods for drug binding kinetics](<https://www.sota2.com/research/paper/68fa5f001e209131ce9e6d19>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-25T19:05:52.386Z

Authors: Ariane Nunes-Alves, Daria B. Kokh, Rebecca C. Wade

Published: 2020-02-20T19:17:59.000Z

## Abstract

Due to the contribution of drug-target binding kinetics to drug efficacy, there is a high level of interest in developing methods to predict drug-target binding kinetic parameters. During the review period, a wide range of enhanced sampling molecular dynamics simulation-based methods has been developed for computing drug-target binding kinetics and studying binding and unbinding mechanisms. Here, we assess the performance of these methods considering two benchmark systems in detail: mutant T4 lysozyme-ligand complexes and a large set of N-HSP90-inhibitor complexes. The results indicate that some of the simulation methods can already be usefully applied in drug discovery or lead optimization programs but that further studies on more high-quality experimental benchmark datasets are necessary to improve and validate computational methods.

## Recorded benchmark results

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

## Original sources and implementation

[Original paper](<https://arxiv.org/abs/2002.08983>)

[PDF](<https://arxiv.org/pdf/2002.08983.pdf>)