Finding the most potent compounds using active learning on molecular pairs

• Zachary Fralish and
• Daniel Reker

Beilstein J. Org. Chem. 2024, 20, 2152–2162, doi:10.3762/bjoc.20.185

• distinct chemistries (Figure 2E–H) by learning effectively from the initial phases of wide investigations over chemical space instead of focusing on analog identification to effectively traverse chemical space (Figure 3 and Figure 4) to identify the most potent leads (Figure 2A–D). For an additional global

• analysis across all datasets instead of focused on the representative dataset, we calculated the average Tanimoto similarities of the top molecule selected by each model compared to its respective nearest neighbor in the training data using three different molecular representations (Morgan Fingerprints

The effect of dark states on the intersystem crossing and thermally activated delayed fluorescence of naphthalimide-phenothiazine dyads

• Liyuan Cao,
• Xi Liu,
• Xue Zhang,
• Jianzhang Zhao,
• Fabiao Yu and
• Yan Wan

Beilstein J. Org. Chem. 2023, 19, 1028–1046, doi:10.3762/bjoc.19.79

• components to be used for Global analysis was estimated by performing a preliminary singular values decomposition (SVD) analysis. All data were chirp-corrected before global fitting. Nanosecond transient absorption spectroscopy The nanosecond transient absorption spectra were measured on a LP920 laser flash

• , and NI-PTZ-Ph-O. Temperature range: 25–800 °C, heating rate: 10 °C/min in N2 atmosphere. Femtosecond transient absorption spectra of NI-PTZ-F. (a) Transient absorption spectra and (b) the EADS obtained with global analysis in HEX. Femtosecond transient absorption spectra of NI-PTZ-F-O. (c) Transient

• absorption spectra and (d) relative EADS obtained with global analysis in ACN. λex = 340 nm. Nanosecond transient absorption spectra of NI-PTZ-F in deaerated solvents of (a) HEX (c = 2.0 × 10−5 M), (b) TOL (c = 2.0 × 10−5 M), (c) DCM (c = 1.0 × 10−4 M), and (d) ACN (c = 1.0 × 10−4 M). The corresponding decay

Ultrafast processes triggered by one- and two-photon excitation of a photochromic and luminescent hydrazone

• Alessandro Iagatti,
• Baihao Shao,
• Alberto Credi,
• Barbara Ventura,
• Ivan Aprahamian and
• Mariangela Di Donato

Beilstein J. Org. Chem. 2019, 15, 2438–2446, doi:10.3762/bjoc.15.236

• fitted using a global analysis procedure, which consists in the simultaneous fit of the kinetic traces in the entire probed spectral window with a combination of exponential decay functions [30]. The number of exponential components is determined by performing a preliminary SVD (singular value

• . The output of the global analysis retrieves the kinetic constants describing the evolution of the system and the associated spectral components, the so-called EADS (evolution associated difference spectra) which are shown in Figure 4b. As it can be noticed, the evolution occurring on the 0.6 ps

• , the emission is strongly reduced in methanol [29]. The data were analyzed with the same global analysis procedure used for toluene, yielding the EADS shown in Figure 5. The spectral evolution is very similar in these two solvents, although the time constants obtained by fitting the data are different

New standards for collecting and fitting steady state kinetic data

• Kenneth A. Johnson

Beilstein J. Org. Chem. 2019, 15, 16–29, doi:10.3762/bjoc.15.2

• -reciprocal plot, and including a kind of global analysis in resolving steady state inhibition patterns, which are defined by the effects of inhibitors on the slope and intercept, i.e., kcat and kcat/Km. However, there are serious disadvantages in using a double reciprocal plot due to the unequal weighting of

Determination of formation constants and structural characterization of cyclodextrin inclusion complexes with two phenolic isomers: carvacrol and thymol

• Miriana Kfoury,
• David Landy,
• Steven Ruellan,
• Lizette Auezova,
• Hélène Greige-Gerges and
• Sophie Fourmentin

Beilstein J. Org. Chem. 2016, 12, 29–42, doi:10.3762/bjoc.12.5

• shifts (Δδ) and diffusion coefficients (ΔD) were plotted as a function of CD concentration for both guests (Figure 4). A global analysis was applied to determine the host/guest affinity. A unique Kf, together with the maximum shifts of each signal, were used to fit simultaneously theoretical and

Improving ITC studies of cyclodextrin inclusion compounds by global analysis of conventional and non-conventional experiments

• Eléonore Bertaut and
• David Landy

Beilstein J. Org. Chem. 2014, 10, 2630–2641, doi:10.3762/bjoc.10.275

• global analysis of non-conventional experiments coupled to the standard titration protocol. While the titration-release approach proved to be the most accurate strategy for classical complexations, the valuable contribution of other non-conventional experiments was demonstrated for issues concerning weak

• stability, enthalpy, or solubility. Keywords: cyclodextrins; global analysis; inclusion compounds; isothermal titration calorimetry; non-conventional experiments; Introduction The stability and thermodynamics of cyclodextrin inclusion compounds in solutions may be investigated with various analytical

• investigations on the efficiency of all protocols. We used covariance matrixes to calculate the uncertainty in binding constant and inclusion enthalpy, not only for the individual analysis of each experiment, but also for the global analysis of coupled experiments. All these investigations were aimed at