Chemical space as a unifying theme for chemistry
Journal of Cheminformatics,
Год журнала:
2025,
Номер
17(1)
Опубликована: Янв. 16, 2025
Chemistry
has
diversified
from
a
basic
understanding
of
the
elements
to
studying
millions
highly
diverse
molecules
and
materials,
which
together
are
conceptualized
as
chemical
space.
A
map
this
space
where
distances
represent
similarities
between
compounds
can
mutual
relationships
different
subfields
chemistry
help
discipline
be
viewed
understood
globally.
Язык: Английский
Clc-db: an open-source online database of chiral ligands and catalysts
Journal of Cheminformatics,
Год журнала:
2025,
Номер
17(1)
Опубликована: Апрель 3, 2025
Язык: Английский
molli: A General-Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction.
Опубликована: Авг. 12, 2024
The
construction,
management
and
analysis
of
large
in
silico
molecular
libraries
is
critical
many
areas
modern
chemistry.
Herein,
we
introduce
the
MOLecular
LIibrary
toolkit,
“molli”,
which
a
Python
3
cheminformatics
module
that
provides
streamlined
interface
for
manipulating
libraries.
Three-dimensional,
combinatorial
molecule
can
be
expanded
directly
from
two-dimensional
chemical
structure
fragments
stored
CDXML
files
with
high
stereochemical
fidelity.
Geometry
optimization,
property
calculation,
conformer
generation
are
executed
by
interfacing
widely
used
computational
chemistry
programs
such
as
OpenBabel,
RDKit,
ORCA,
NWChem,
xTB/CREST.
Conformer-dependent
grid-based
feature
calculators
provide
numerical
representation,
to
robust
three-dimensional
visualization
tools
comprehensive
images
enhance
human
understanding
thousands
members.
package
includes
command-line
addition
classes
streamline
frequently
workflows.
Parallel
performance
benchmarked
on
various
hardware
platforms,
common
workflows
demonstrated
different
tasks
ranging
optimized
descriptor
calculation
catalyst
an
NMR
shift
prediction
workflow
files.
Язык: Английский
Synthesis of Some New Chiral Triazole-oxazoline Derivatives
Current Organic Synthesis,
Год журнала:
2024,
Номер
22(1), С. 136 - 142
Опубликована: Июль 12, 2024
:
Some
new
(S)-2-[1-aryl-5-methyl-1H-1,2,3-triazol-4-yl]-4-benzyl-4,5-dihydro-ox-azoline
were
synthesized
by
the
reaction
of
(S)-N-(1-hydroxy-3-phenylpropan-2-yl)-1-aryl-5-methyl-1H-1,2,3-triazole-4-carboxamides
which
prepared
from
aromatic
amine
as
start-ing
materials,
with
p-toluenesulfonyl
chloride,
triethylamine
and
DMAP.
The
structures
characterized
1H
NMR,
13C
MS
IR.
chiral
triazole-oxazoline
was
used
a
ligand
in
Diels-Alder
asymmetric
catalytic
between
3-allyl-1,3-ox-azolidin-2-ketone
2-methyl-1,3-butadiene,
using
PdCl2
catalyst.
(S)-3-(4-methylcyclo-hexe-3-ene-1-formyl)-1,3-oxazolidin-2-one
obtained.
Background:
ligands
are
rarely
reported.
Objective:
aim
study
to
synthsize
some
(S)-4-benzyl-2-(1-aryl-5-methyl-1H-1,2,3-triazole-4-yl)-4,5-dihydrooxazoline
(5a-g).
Methods:
one-pot
methods
oriented
synthesis
adopted.
This
provides
sim-ple
effective
method
for
derivatives.
Results:
(5a-g)
cyclization
3-allyl-1,3-oxazolidin-2-ketone
2-methyl-1,3-butadiene
catalyzed
(S)-4-triazole-oxazoline
ligands.
Conclusion:
(S)-4-benzyl-2-(1-aryl-5-methyl-1H-1,2,3-triazole-4-yl)-4,5-dihydro-oxazoline
corresponding
N-[(S)-1-hydroxy-3-phenylpropan-2-yl]-1-aryl-5-methyl-1H-1,2,3-triazole-4-formamide,
through
method.
After
preliminary
evaluation,
triazoline-oxazoline
ligands,
1,2,3-triazole
rings,
like
pyridine-type
materials
saved
replace
one
oxazoline
ring
di-oxazoline
reactions.
Язык: Английский
molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction
Journal of Chemical Information and Modeling,
Год журнала:
2024,
Номер
64(21), С. 8083 - 8090
Опубликована: Окт. 23, 2024
The
construction,
management,
and
analysis
of
large
in
silico
molecular
libraries
is
critical
many
areas
modern
chemistry.
Herein,
we
introduce
the
MOLecular
LIibrary
toolkit,
"molli",
which
a
Python
3
cheminformatics
module
that
provides
streamlined
interface
for
manipulating
libraries.
Three-dimensional,
combinatorial
molecule
can
be
expanded
directly
from
two-dimensional
chemical
structure
fragments
stored
CDXML
files
with
high
stereochemical
fidelity.
Geometry
optimization,
property
calculation,
conformer
generation
are
executed
by
interfacing
widely
used
computational
chemistry
programs
such
as
OpenBabel,
RDKit,
ORCA,
NWChem,
xTB/CREST.
Conformer-dependent
grid-based
feature
calculators
provide
numerical
representation
to
robust
three-dimensional
visualization
tools
comprehensive
images
enhance
human
understanding
thousands
members.
package
includes
command-line
addition
classes
streamline
frequently
workflows.
Parallel
performance
benchmarked
on
various
hardware
platforms,
common
workflows
demonstrated
different
tasks
ranging
optimized
descriptor
calculation
catalyst
an
NMR
shift
prediction
workflow
files.
Язык: Английский