Molecular similarity: Theory, applications, and perspectives
Artificial Intelligence Chemistry,
Год журнала:
2024,
Номер
2(2), С. 100077 - 100077
Опубликована: Авг. 31, 2024
Molecular
similarity
pervades
much
of
our
understanding
and
rationalization
chemistry.
This
has
become
particularly
evident
in
the
current
data-intensive
era
chemical
research,
with
measures
serving
as
backbone
many
Machine
Learning
(ML)
supervised
unsupervised
procedures.
Here,
we
present
a
discussion
on
role
molecular
drug
design,
space
exploration,
"art"
generation,
representations,
more.
We
also
discuss
more
recent
topics
similarity,
like
ability
to
efficiently
compare
large
libraries.
Язык: Английский
A Spanish Chemoinformatics GitBook for Chemical Data Retrieval and Analysis Using Python Programming
Journal of Chemical Education,
Год журнала:
2024,
Номер
101(6), С. 2549 - 2554
Опубликована: Май 28, 2024
Searching,
retrieving,
and
analyzing
chemical
information
are
among
the
main
tasks
faced
by
students
professionals
in
chemistry-related
scientific
disciplines.
Currently,
freely
available
modules
developed
programming
languages,
such
as
Python,
allow
efficient
data
management
facilitate
obtaining
of
knowledge
from
data.
This
article
describes
an
electronic
handbook
generated
on
GitBook
platform
to
introduce
Python
language
analysis,
computational
representation,
visualization
manual
explores
most
common
molecular
representations
low
weight
organic
compounds
their
applications
various
contexts.
It
also
illustrates
acquisition
large
public
databases
ChEMBL
PubChem
analysis
using
concepts
space.
The
is
(https://difacquim.gitbook.io/quimioinformatica/)
expected
foster
open
science
learning
for
chemistry
at
undergraduate
graduate
levels,
well
interested
visualization.
Язык: Английский
Chemoinformatic characterization of NAPROC-13: A database for natural product 13C-RMN dereplication
Опубликована: Май 7, 2024
Natural
products
(NPs)
are
secondary
metabolites
of
natural
origin
with
broad
applications
across
various
human
activities,
particularly
discovering
bioactive
compounds.
Structural
elucidation
new
NPs
entails
significant
cost
and
effort.
On
the
other
hand,
dereplication
known
compounds
is
crucial
for
early
exclusion
irrelevant
in
contemporary
pharmaceutical
research.
NAPROC-13
stands
out
as
a
publicly
accessible
database,
providing
structural
13C
NMR
spectroscopic
information
over
25,000
compounds,
rendering
it
pivotal
resource
product
(NP)
research,
favoring
open
science.
This
study
seeks
to
quantitatively
analyze
chemical
content,
diversity,
space
coverage
within
NAPROC-13,
compared
FDA-approved
drugs
very
diverse
subset
NPs,
UNPD-A.
Findings
indicated
that
exhibit
comparable
properties
those
UNPD-A,
albeit
showcasing
notably
array
scaffolds,
ring
systems
interest,
molecular
fragments.
covers
specific
region
multiverse
regarding
physicochemical
UNPD-A
terms
features
represented
by
fingerprints.
Язык: Английский
Molecular Similarity: Theory, Applications, and Perspectives
Kenneth López Pérez,
Juan Avellaneda Tamayo,
Lexin Chen
и другие.
Опубликована: Ноя. 24, 2023
Molecular
similarity
pervades
much
of
our
understanding
and
rationalization
chemistry.
This
has
become
particularly
evident
in
the
current
data-intensive
era
chemical
research,
with
measures
serving
as
backbone
many
Machine
Learning
(ML)
supervised
unsupervised
procedures.
Here,
we
present
a
discussion
on
role
molecular
drug
design,
space
exploration,
“art”
generation,
representations,
more.
We
also
discuss
more
recent
topics
similarity,
like
ability
to
efficiently
compare
large
libraries.
Язык: Английский
Chemoinformatic Characterization of NAPROC-13: A Database for Natural Product 13C NMR Dereplication
Journal of Natural Products,
Год журнала:
2024,
Номер
unknown
Опубликована: Сен. 13, 2024
Natural
products
(NPs)
are
secondary
metabolites
of
natural
origin
with
broad
applications
across
various
human
activities,
particularly
the
discovery
bioactive
compounds.
Structural
elucidation
new
NPs
entails
significant
cost
and
effort.
On
other
hand,
dereplication
known
compounds
is
crucial
for
early
exclusion
irrelevant
in
contemporary
pharmaceutical
research.
NAPROC-13
stands
out
as
a
publicly
accessible
database,
providing
structural
Язык: Английский