Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Interactivity: the missing link between virtual reality technology and
  drug discovery pipelines   The potential of virtual reality (VR) to contribute to drug design and
development has been recognised for many years. Hardware and software
developments now mean that this potential is beginning to be realised, and VR
methods are being actively used in this sphere. A recent advance is to use VR
not only to visualise and interact with molecular structures, but also to
interact with molecular dynamics simulations of 'on the fly' (interactive
molecular dynamics in VR, IMD-VR), which is useful not only for flexible
docking but also to examine binding processes and conformational changes.
iMD-VR has been shown to be useful for creating complexes of ligands bound to
target proteins, e.g., recently applied to peptide inhibitors of the SARS-CoV-2
main protease. In this review, we use the term 'interactive VR' to refer to
software where interactivity is an inherent part of the user VR experience
e.g., in making structural modifications or interacting with a physically
rigorous molecular dynamics (MD) simulation, as opposed to simply using VR
controllers to rotate and translate the molecule for enhanced visualisation.
Here, we describe these methods and their application to problems relevant to
drug discovery, highlighting the possibilities that they offer in this arena.
We suggest that the ease of viewing and manipulating molecular structures and
dynamics, and the ability to modify structures on the fly (e.g., adding or
deleting atoms) makes modern interactive VR a valuable tool to add to the
armoury of drug development methods.

9
The categories of this paper are: nlin
13
The categories of this paper are: quant-ph
16
The categories of this paper are: stat
11
The categories of this paper are: hep-lat
0
The categories of this paper are: hep-ph
27
The categories of this paper are: comp-gas
20
The categories of this paper are: acc-phys
7
The categories of this paper are: hep-th
28
The categories of this paper are: alg-geom
2
The categories of this paper are: math
30
The categories of this paper are: q-alg
32
The categories of this paper are: atom-ph
15
The categories of this paper are: nucl-ex
21
The categories of this paper are: adap-org
5
The categories of this paper are: gr-qc
18
The categories of this paper are: econ