Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Computational screening of repurposed drugs and natural products against
  SARS-Cov-2 main protease (Mpro) as potential COVID-19 therapies   There remains an urgent need to identify existing drugs that might be
suitable for treating patients suffering from COVID-19 infection. Drugs rarely
act at a single molecular target, with off target effects often being
responsible for undesirable side effects and sometimes, beneficial synergy
between targets for a specific illness. Off target activities have also led to
blockbuster drugs in some cases, e.g. Viagra for erectile dysfunction and
Minoxidil for male pattern hair loss. Drugs already in use or in clinical
trials plus approved natural products constitute a rich resource for discovery
of therapeutic agents that can be repurposed for existing and new conditions,
based on the rationale that they have already been assessed for safety in man.
A key question then is how to rapidly and efficiently screen such compounds for
activity against new pandemic pathogens such as COVID-19. Here we show how a
fast and robust computational process can be used to screen large libraries of
drugs and natural compounds to identify those that may inhibit the main
protease of SARS-Cov-2 (3CL pro, Mpro). We show how the resulting shortlist of
candidates with strongest binding affinities is highly enriched in compounds
that have been independently identified as potential antivirals against
COVID-19. The top candidates also include a substantial number of drugs and
natural products not previously identified as having potential COVID-19
activity, thereby providing additional targets for experimental validation.
This in silico screening pipeline may also be useful for repurposing of
existing drugs and discovery of new drug candidates against other medically
important pathogens and for use in future pandemics.

19
The categories of this paper are: eess
6
The categories of this paper are: astro-ph
18
The categories of this paper are: econ
31
The categories of this paper are: ao-sci
26
The categories of this paper are: bayes-an
29
The categories of this paper are: funct-an
11
The categories of this paper are: hep-lat
24
The categories of this paper are: dg-ga
8
The categories of this paper are: hep-ex
33
The categories of this paper are: plasm-ph
28
The categories of this paper are: alg-geom
16
The categories of this paper are: stat
27
The categories of this paper are: comp-gas
12
The categories of this paper are: nucl-th
0
The categories of this paper are: hep-ph
1
The categories of this paper are: cs