Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Clustering Bioactive Molecules in 3D Chemical Space with Unsupervised
  Deep Learning   Unsupervised clustering has broad applications in data stratification,
pattern investigation and new discovery beyond existing knowledge. In
particular, clustering of bioactive molecules facilitates chemical space
mapping, structure-activity studies, and drug discovery. These tasks,
conventionally conducted by similarity-based methods, are complicated by data
complexity and diversity. We ex-plored the superior learning capability of deep
autoencoders for unsupervised clustering of 1.39 mil-lion bioactive molecules
into band-clusters in a 3-dimensional latent chemical space. These
band-clusters, displayed by a space-navigation simulation software, band
molecules of selected bioactivity classes into individual band-clusters
possessing unique sets of common sub-structural features beyond structural
similarity. These sub-structural features form the frameworks of the
literature-reported pharmacophores and privileged fragments. Within each
band-cluster, molecules are further banded into selected sub-regions with
respect to their bioactivity target, sub-structural features and molecular
scaffolds. Our method is potentially applicable for big data clustering tasks
of different fields.

28
The categories of this paper are: alg-geom
5
The categories of this paper are: gr-qc
21
The categories of this paper are: adap-org
16
The categories of this paper are: stat
15
The categories of this paper are: nucl-ex
11
The categories of this paper are: hep-lat
22
The categories of this paper are: chao-dyn
34
The categories of this paper are: chem-ph
7
The categories of this paper are: hep-th
13
The categories of this paper are: quant-ph
9
The categories of this paper are: nlin
37
The categories of this paper are: supr-con
6
The categories of this paper are: astro-ph
12
The categories of this paper are: nucl-th
8
The categories of this paper are: hep-ex
23
The categories of this paper are: solv-int