Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Recent progress in molecular simulation methods for drug binding
  kinetics   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.

27
The categories of this paper are: comp-gas
22
The categories of this paper are: chao-dyn
2
The categories of this paper are: math
33
The categories of this paper are: plasm-ph
6
The categories of this paper are: astro-ph
3
The categories of this paper are: physics
14
The categories of this paper are: math-ph
34
The categories of this paper are: chem-ph
37
The categories of this paper are: supr-con
13
The categories of this paper are: quant-ph
17
The categories of this paper are: q-fin
16
The categories of this paper are: stat
7
The categories of this paper are: hep-th
19
The categories of this paper are: eess
30
The categories of this paper are: q-alg
21
The categories of this paper are: adap-org