Dmitry S. Bezrukov
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View article: A novel, covalent broad-spectrum inhibitor targeting human coronavirus Mpro
A novel, covalent broad-spectrum inhibitor targeting human coronavirus Mpro Open
Human coronaviruses (CoV) cause respiratory infections that range from mild to severe. CoVs are a large family of viruses with considerable genetic heterogeneity and a multitude of viral types, making preventing and treating these viruses …
View article: Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors
Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors Open
We introduce a quantum-classical generative model for small-molecule design, specifically targeting KRAS inhibitors for cancer therapy. We apply the method to design, select and synthesize 15 proposed molecules that could notably engage wi…
View article: Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study
Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study Open
Introduction: The significance of automated drug design using virtual generative models has steadily grown in recent years. While deep learning-driven solutions have received growing attention, only a few modern AI-assisted generative chem…
View article: Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS Open
The discovery of small molecules with therapeutic potential is a long-standing challenge in chemistry and biology. Researchers have increasingly leveraged novel computational techniques to streamline the drug development process to increas…
View article: The Role of Bond Functions in Describing Intermolecular Electron Correlation for Van der Waals Dimers: A Study of (CH4)2 and Ne2
The Role of Bond Functions in Describing Intermolecular Electron Correlation for Van der Waals Dimers: A Study of (CH4)2 and Ne2 Open
We present a study of the intermolecular interactions in van der Waals complexes of methane and neon dimers within the framework of the CCSD method. This approach was implemented and applied to calculate and examine the behavior of the con…
View article: Complexity of life sciences in quantum and <scp>AI</scp> era
Complexity of life sciences in quantum and <span>AI</span> era Open
Having made significant advancements in understanding living organisms at various levels such as genes, cells, molecules, tissues, and pathways, the field of life sciences is now shifting towards integrating these components into the bigge…
View article: The Hitchhiker’s Guide to Deep Learning Driven Generative Chemistry
The Hitchhiker’s Guide to Deep Learning Driven Generative Chemistry Open
This microperspective covers the most recent research outcomes of artificial intelligence (AI) generated molecular structures from the point of view of the medicinal chemist. The main focus is on studies that include synthesis and experime…
View article: Quantum computing for near-term applications in generative chemistry and drug discovery
Quantum computing for near-term applications in generative chemistry and drug discovery Open
In recent years, drug discovery and life sciences have been revolutionized with machine learning and artificial intelligence (AI) methods. Quantum computing is touted to be the next most significant leap in technology; one of the main earl…
View article: Chemistry42: An AI-Driven Platform for Molecular Design and Optimization
Chemistry42: An AI-Driven Platform for Molecular Design and Optimization Open
Chemistry42 is a software platform for de novo small molecule design and optimization that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methodologies. Chemistry42 efficiently generate…
View article: Influenza A virus polymerase acidic protein E23G/K substitutions weaken key baloxavir drug-binding contacts with minimal impact on replication and transmission
Influenza A virus polymerase acidic protein E23G/K substitutions weaken key baloxavir drug-binding contacts with minimal impact on replication and transmission Open
Baloxavir marboxil (BXM) is approved for treating uncomplicated influenza. The active metabolite baloxavir acid (BXA) inhibits cap-dependent endonuclease activity of the influenza virus polymerase acidic protein (PA), which is necessary fo…
View article: High-resolution spectroscopy of neutral Yb atoms in a solid Ne matrix
High-resolution spectroscopy of neutral Yb atoms in a solid Ne matrix Open
We present an experimental and theoretical study of the absorption and\nemission spectra of Yb atoms in a solid Ne matrix at a resolution of 0.025 nm.\nFive absorption bands were identified as due to transitions from the\n$4f^{14}5d^06s^2\…
View article: Is Solid Copper Oxalate a Spin Chain or a Mixture of Entangled Spin Pairs?
Is Solid Copper Oxalate a Spin Chain or a Mixture of Entangled Spin Pairs? Open
Macroscopic assemblies of interacting spins give rise to a broad spectrum of\nbehaviors determined by the spatial arrangement of the magnetic sites and the\nelectronic interactions between them. Compounds of copper (II), in which each\ncop…
View article: Chemistry42: An AI-based platform for de novo molecular design
Chemistry42: An AI-based platform for de novo molecular design Open
Chemistry42 is a software platform for de novo small molecule design that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methods. Chemistry42 is unique in its ability to generate novel molecul…
View article: Molecular dynamics simulations of the Ba<sup>+</sup> ion mobility in liquid xenon
Molecular dynamics simulations of the Ba<sup>+</sup> ion mobility in liquid xenon Open
Improved molecular dynamics approach is proposed to simulate the mobility of atomic ion in the non-polar solvents such as liquefied rare gases. The many-body solvent polarization is described in the dipole approximation as the Car-Parrinel…
View article: Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?
Is solid copper oxalate a spin chain or a mixture of entangled spin pairs? Open
Macroscopic assemblies of interacting spins give rise to a broad spectrum of behaviors determined by the spatial arrangement of the magnetic sites and the electronic interactions between them. Compounds of copper (II), in which each copper…
View article: Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality
Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality Open
One of the most important SARS-CoV-2 protein targets for therapeutics is the 3C-like protease (main protease, Mpro). In our previous work1we used the first Mpro crystal structure to become available, 6LU7. On February 4, 2020 Insilico Med…
View article: Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality
Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality Open
One of the most important SARS-CoV-2 protein targets for therapeutics is the 3C-like protease (main protease, Mpro). In our previous work1we used the first Mpro crystal structure to become available, 6LU7. On February 4, 2020 Insilico…
View article: Potential COVID-2019 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches
Potential COVID-2019 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches Open
The emergence of the 2019 novel coronavirus (COVID-19), for which there is no vaccine or any known effective treatment created a sense of urgency for novel drug discovery approaches. One of the most important COVID-19 protein targets is th…
View article: Potential 2019-nCoV 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches
Potential 2019-nCoV 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches Open
The emergence of the 2019 novel coronavirus (2019-nCoV), for which there is no vaccine or any known effective treatment created a sense of urgency for novel drug discovery approaches. One of the most important 2019-nCoV protein targets is …
View article: Potential COVID-2019 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches
Potential COVID-2019 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches Open
The emergence of the 2019 novel coronavirus (COVID-19), for which there is no vaccine or any known effective treatment created a sense of urgency for novel drug discovery approaches. One of the most important COVID-19 protein targets is …
View article: Identification of Novel Antibacterials Using Machine Learning Techniques
Identification of Novel Antibacterials Using Machine Learning Techniques Open
Many pharmaceutical companies are avoiding the development of novel antibacterials due to a range of rational reasons and the high risk of failure. However, there is an urgent need for novel antibiotics especially against resistant bacteri…
View article: Tetrahydrocarbazoles as Novel Class of DNA Biosynthesis Inhibitors in Bacteria
Tetrahydrocarbazoles as Novel Class of DNA Biosynthesis Inhibitors in Bacteria Open
Background: High-throughput screening (HTS) of large-compound libraries is a convenient and cost-effective tool for novel drug discovery. However, in many cases, HTS platforms are not well adapted to perform cell-based screening assay with…
View article: Reaction Rate Constant for Radiative Association of CF$^+$
Reaction Rate Constant for Radiative Association of CF$^+$ Open
Reaction rate constants and cross sections are computed for the radiative association of carbon cations ($\text{C}^+$) and fluorine atoms ($\text{F}$) in their ground states. We consider reactions through the electronic transition $1^1\Pi …
View article: Reaction Rate Constant for Radiative Association of CF$^+$
Reaction Rate Constant for Radiative Association of CF$^+$ Open
Reaction rate constants and cross sections are computed for the radiative association of carbon cations ($\text{C}^+$) and fluorine atoms ($\text{F}$) in their ground states. We consider reactions through the electronic transition $1^1Π\ri…