Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Accelerating Inhibitor Discovery for Multiple SARS-CoV-2 Targets with a
  Single, Sequence-Guided Deep Generative Framework   The COVID-19 pandemic has highlighted the urgency for developing more
efficient molecular discovery pathways. As exhaustive exploration of the vast
chemical space is infeasible, discovering novel inhibitor molecules for
emerging drug-target proteins is challenging, particularly for targets with
unknown structure or ligands. We demonstrate the broad utility of a single deep
generative framework toward discovering novel drug-like inhibitor molecules
against two distinct SARS-CoV-2 targets -- the main protease (Mpro) and the
receptor binding domain (RBD) of the spike protein. To perform target-aware
design, the framework employs a target sequence-conditioned sampling of novel
molecules from a generative model. Micromolar-level in vitro inhibition was
observed for two candidates (out of four synthesized) for each target. The most
potent spike RBD inhibitor also emerged as a rare non-covalent antiviral with
broad-spectrum activity against several SARS-CoV-2 variants in live virus
neutralization assays. These results show that a broadly deployable machine
intelligence framework can accelerate hit discovery across different emerging
drug-targets.

17
The categories of this paper are: q-fin
23
The categories of this paper are: solv-int
28
The categories of this paper are: alg-geom
7
The categories of this paper are: hep-th
31
The categories of this paper are: ao-sci
25
The categories of this paper are: patt-sol
36
The categories of this paper are: cmp-lg
22
The categories of this paper are: chao-dyn
3
The categories of this paper are: physics
0
The categories of this paper are: hep-ph
8
The categories of this paper are: hep-ex
20
The categories of this paper are: acc-phys
9
The categories of this paper are: nlin
29
The categories of this paper are: funct-an
27
The categories of this paper are: comp-gas
12
The categories of this paper are: nucl-th