The Chemical Record,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 5, 2024
Abstract
31
P
NMR
spectroscopy
is
a
consolidated
tool
for
the
characterization
of
organophosphorus
compounds
and,
more
recently,
reaction
monitoring.
The
evolution
organic
synthesis,
mainly
due
to
combination
elaborated
building
blocks
with
enabling
technologies,
generated
great
challenges
understand
and
optimize
synthetic
methodologies.
In
this
sense,
experiments
also
became
routine
technique
monitoring,
accessing
products
side
yields,
chiral
recognition,
kinetic
data,
intermediates,
as
well
basic
parameters,
such
acid‐base
hydrogen‐bonding.
This
review
deals
these
aspects
demonstrating
essential
role
spectroscopy.
recent
publications
(the
last
ten
years)
will
be
explored,
discussing
strategies
accomplished
detect
and/or
quantify
distinct
molecules,
approaching
mechanism,
stability,
stereochemistry,
utility
probe.
Journal of Medicinal Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Дек. 20, 2024
Fluorine
(F)
substitution
is
a
common
method
of
drug
discovery
and
development.
However,
there
are
no
accurate
approaches
available
for
predicting
the
bioactivity
changes
after
F-substitution,
as
effect
on
interactions
between
compounds
proteins
(CPI)
remains
mystery.
In
this
study,
we
constructed
data
set
with
111,168
pairs
fluorine-substituted
nonfluorine-substituted
compounds.
We
developed
multimodal
deep
learning
model
(F-CPI).
comparison
traditional
machine
popular
CPI
task
models,
accuracy,
precision,
recall
F-CPI
(∼90,
∼79,
∼45%)
were
higher
than
those
GraphDTA
(∼86,
∼58,
∼40%).
The
application
structural
optimization
hit
against
SARS-CoV-2
3CL
bioRxiv (Cold Spring Harbor Laboratory),
Год журнала:
2024,
Номер
unknown
Опубликована: Июль 17, 2024
Abstract
There
are
a
large
number
of
fluorine
(F)-containing
compounds
in
approved
drugs,
and
F
substitution
is
common
method
drug
discovery
development.
However,
difficult
to
form
traditional
hydrogen
bonds
typical
halogen
bonds.
As
result,
accurate
prediction
the
activity
after
still
impossible
using
design
methods,
whereas
artificial
intelligence
driven
might
offer
solution.
Although
more
machine
learning
deep
models
being
applied,
there
currently
no
model
specifically
designed
study
effect
on
bioactivities.
In
this
study,
we
developed
specialized
model,
F-CPI,
predict
introducing
activity,
tested
its
performance
carefully
constructed
dataset.
Comparison
with
popular
CPI
task
demonstrated
superiority
necessity
achieving
an
accuracy
approximately
89%
precision
67%.
end,
utilized
F-CPI
for
structural
optimization
hit
against
SARS-CoV-2
3CL
pro
.
Impressively,
one
case,
introduction
only
atom
resulted
than
100-fold
increase
(IC
50
:
22.99
nM
vs.
28190
nM).
Therefore,
believe
that
helpful
effective
tool
context
design.
Organic & Biomolecular Chemistry,
Год журнала:
2024,
Номер
22(34), С. 6928 - 6932
Опубликована: Янв. 1, 2024
A
facile
synthetic
method
for
direct
C(sp
2
)–H
bond
trifluoromethylation
of
3-methylene-isoindolin-1-ones
under
visible-light-induced
metal-free
conditions
is
presented.
The Chemical Record,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 5, 2024
Abstract
31
P
NMR
spectroscopy
is
a
consolidated
tool
for
the
characterization
of
organophosphorus
compounds
and,
more
recently,
reaction
monitoring.
The
evolution
organic
synthesis,
mainly
due
to
combination
elaborated
building
blocks
with
enabling
technologies,
generated
great
challenges
understand
and
optimize
synthetic
methodologies.
In
this
sense,
experiments
also
became
routine
technique
monitoring,
accessing
products
side
yields,
chiral
recognition,
kinetic
data,
intermediates,
as
well
basic
parameters,
such
acid‐base
hydrogen‐bonding.
This
review
deals
these
aspects
demonstrating
essential
role
spectroscopy.
recent
publications
(the
last
ten
years)
will
be
explored,
discussing
strategies
accomplished
detect
and/or
quantify
distinct
molecules,
approaching
mechanism,
stability,
stereochemistry,
utility
probe.
