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Accurate and Efficient Conformer Sampling of Cyclic Drug-Like Molecules with Inverse Kinematics
Journal of Chemical Information and Modeling. 2024. Vol. 64. No. 11. P. 4542–4552.
Krivoshchapov N., Medvedev Michael G.
Vanhaelen Q., Lin Y., Zhavoronkov A., ACS Medicinal Chemistry Letters 2020 Vol. 11 No. 8 P. 1496–1505
Generative adversarial networks (GANs), first published in 2014, are among the most important concepts in modern artificial intelligence (AI). Bridging deep learning and game theory, GANs are used to generate or “imagine” new objects with desired properties. Since 2016, multiple GANs with reinforcement learning (RL) have been successfully applied in pharmacology for de novo molecular design. Those ...
Added: June 1, 2026
Medvedev M., Journal of Chemical Information and Modeling 2025 Vol. 65 No. 12
Added: November 12, 2025
Сень В. Д., Филатова Н. В., Шилов Г. В. et al., Известия РАН. Серия химическая 2023 Т. 72 № 7 С. 1680–1687
New platinum(IV)-aminoxyl complexes (PAC) 2a,b have been synthesized, containing aminoxyl radical with antioxidant properties in one of equatorial position, and axial ligands are represented by dichloroacetate, capable of inhibiting energy production through glycolysis in tumor cells. Complexes 2a,b are characterized by moderate lipophilicity (lg Pow ~2) and differ in the redox properties of aminoxyls. Cytotoxic ...
Added: September 14, 2025
Tyukina S., Velmiskina J., Dmitrienko A. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 7 P. 2105 – 2110
Added: October 29, 2024
Novikov M., Bobrova A., Mezentsev I. et al., The Journal of Organic Chemistry 2020 Vol. 85 No. 10 P. 6295–6308
Efficient routes toward activation of gem-chlorofluorocyclopropane-derived (2-fluoroallyl)boronates for allylboration of various ketones including functionalized and low-reactive ones were developed. Increasing the boron electrophilicity by the transformation of a boronate moiety into a borinic ester with nBuLi/trifluoroacetic anhydride (TFAA) makes (2-fluoroallyl)boration of acetyl arenes/hetarenes and aliphatic ketones possible with high diastereoselectivity. For low-reactive or sterically hindered ketones (e.g., ...
Added: September 24, 2024
Stanislav I. Bezzubov, Yakushev I., Medvedev A. et al., Crystal Growth & Design 2023 Vol. 23 No. 10 P. 7252–7265
A novel class of crystalline hydrogen peroxide adducts, peroxosolvates of zwitterionic sulfonic acids C2H7NO3S·H2O2 (1), p-C6H7NO3S·H2O2 (2), p-C6H7NO3S·0.5(H2O2) (3), m-C6H7NO3S·H2O2 (4), o-C6H7NO3S·H2O2 (5), C5H5NO3S·H2O2 (6), C12H8N2O3S·H2O2 (7), C8H17NO3S·2(H2O2) (8), C10H9NO4S·1.25(H2O2)·0.25(H2O) (9), C10H9NO4S·H2O2 (10), and C10H9NO4S·0.94(H2O2)·0.06(H2O) (11), were prepared from highly concentrated hydrogen peroxide, and their structures were determined by X-ray crystallography. In all compounds, first ...
Added: September 16, 2024
Gak A., Kuznetsova S., Nelyubina Y. et al., Crystal Growth and Design, United States 2021 Vol. 21 No. 11 P. 6364–6372
A new self-assembled and self-healing class of metal free, recyclable, heterogeneous Brønsted acid catalysts has been developed by the protonation of aniline derivatives (tetrakis(4-aminophenyl)methane, leuco-crystal violet, benzidine, and p-phenylenediamine) with aromatic sulfonic acids (tetrakis(phenyl-4-sulfonic acid)methane, and 2,6-naphthalenedisulfonic acid). As a result, five three-dimensional crystalline organic salts were obtained, linked by hydrogen bonds and additionally stabilized by ...
Added: January 31, 2023
Reshetov I., Scherbak S., Tagantsev D. et al., The Journal of Physical Chemistry Letters 2022 Vol. 13 No. 25 P. 5932–5937
For the first time, we demonstrated that additional poling at room temperature (cold repoling) of a soda-lime glass thermally poled in open anode configuration causes an increase of the optical second harmonic signal by more than an order of magnitude. Performed experiments allow relating this increase in the optical nonlinearity of the glass to the ...
Added: September 22, 2022
Balashev S., Gupta N., Kosenko D. N., Monthly Notices of the Royal Astronomical Society 2021 Vol. 504 No. 3 P. 3797–3811
Hydroxyl (OHOH) is known to form efficiently in cold gas (T ~ 100 K) along with the molecule H2H2 and can be used as an efficient tracer of the diffuse molecular gas in the interstellar medium (ISM). Using a simple formalism describing the HI/H2HI/H2 transition and a reduced network of major chemical reactions, we present a semi-analytical prescription to ...
Added: February 4, 2022
Orekhov N., Kondratyuk N., Logunov M. et al., Crystal Growth & Design 2021 Vol. 21 No. 4 P. 1984–1992
On the basis of computational and experimental approaches, we provide molecular-level insights into melamine cyanurate (M-CA) self-assembly in aqueous solution and identify corresponding mechanisms of aggregation. Our analysis implies that small M-CA molecular complexes are stabilized predominantly via aromatic π–π-stacking rather than by formation of hydrogen bonds. We demonstrate that variation of the [M]/[CA] component ...
Added: May 26, 2021
Kolesnikova I., Rykov A., Shuvalov M. et al., Structural Chemistry 2019 Vol. 30 P. 1993–2001
Added: April 24, 2020
L.A. Surin, Astrophysical Journal 2017 Vol. 838 No. 1 P. 1–7
We report the first high resolution spectroscopic study of the NH3–H2 van der Waals molecular complex. Three different experimental techniques, a molecular beam Fourier transform microwave spectrometer, a millimeter-wave intracavity jet OROTRON spectrometer, and a submillimeter-wave jet spectrometer with multipass cell, were used to detect pure rotational transitions of NH3–H2 in the wide frequency range ...
Added: November 15, 2018
Leonid Surin, Physical Chemistry Chemical Physics 2019 Vol. 21 P. 3440–3445
The ground state of He–HCO+ is investigated using a recently developed double resonance technique,
consisting of a rotational transition followed by a vibrational transition into a dissociative state. In order
to derive precise predictions for the rotational states, the high resolution infrared predissociation
spectroscopy of the v1 C–H stretching mode is revisited. Eleven pure rotational transitions are measured
via ...
Added: November 12, 2018