AIMC Topic: Coronavirus 3C Proteases
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Accelerating reliable multiscale quantum refinement of protein-drug systems enabled by machine learning.
Nature communications
May 16, 2024
Biomacromolecule structures are essential for drug development and biocatalysis. Quantum refinement (QR) methods, which employ reliable quantum mechanics (QM) methods in crystallographic refinement, showed promise in improving the structural quality ...
Predicting drug-Protein interaction with deep learning framework for molecular graphs and sequences: Potential candidates against SAR-CoV-2.
PloS one
May 10, 2024
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the COVID-19 disease, which represents a new life-threatening disaster. Regarding viral infection, many therapeutics have been investigated to alleviate the epidemiology such as ...
Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network.
Journal of chemical information and modeling
Mar 23, 2024
Covalent drugs exhibit advantages in that noncovalent drugs cannot match, and covalent docking is an important method for screening covalent lead compounds. However, it is difficult for covalent docking to screen covalent compounds on a large scale b...
AI-Driven De Novo Design and Molecular Modeling for Discovery of Small-Molecule Compounds as Potential Drug Candidates Targeting SARS-CoV-2 Main Protease.
International journal of molecular sciences
Apr 29, 2023
Over the past three years, significant progress has been made in the development of novel promising drug candidates against COVID-19. However, SARS-CoV-2 mutations resulting in the emergence of new viral strains that can be resistant to the drugs use...
Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds.
Molecular diversity
Feb 24, 2023
To date, the COVID-19 pandemic has still been infectious around the world, continuously causing social and economic damage on a global scale. One of the most important therapeutic targets for the treatment of COVID-19 is the main protease (Mpro) of S...
Discovery of novel SARS-CoV-2 3CL protease covalent inhibitors using deep learning-based screen.
European journal of medicinal chemistry
Oct 3, 2022
SARS-CoV-2 3CL protease is one of the key targets for drug development against COVID-19. Most known SARS-CoV-2 3CL protease inhibitors act by covalently binding to the active site cysteine. Yet, computational screens against this enzyme were mainly f...
Development of a deep learning-based quantitative structure-activity relationship model to identify potential inhibitors against the 3C-like protease of SARS-CoV-2.
Future medicinal chemistry
Sep 30, 2022
In the recent COVID-19 pandemic, SARS-CoV-2 infection spread worldwide. The 3C-like protease (3CLpro) is a promising drug target for SARS-CoV-2. We constructed a deep learning-based convolutional neural network-quantitative structure-activity relat...
Screening Anti-inflammatory, Anticoagulant, and Respiratory Agents for SARS-CoV-2 3CL Inhibition from Chemical Fingerprints Through a Deep Learning Approach.
Revista de investigacion clinica; organo del Hospital de Enfermedades de la Nutricion
Jan 3, 2022
BACKGROUND: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the etiologic agent of coronavirus disease 2019 (COVID-19), triggers a pathophysiological process linked not only to viral mechanisms of infectivity, but also to the pattern of...
Computational investigation of drug bank compounds against 3C-like protease (3CL) of SARS-CoV-2 using deep learning and molecular dynamics simulation.
Molecular diversity
Oct 12, 2021
Blocking the main replicating enzyme, 3 Chymotrypsin-like protease (3CL) is the most promising drug development strategy against the SARS-CoV-2 virus, responsible for the current COVID-19 pandemic. In the present work, 9101 drugs obtained from the dr...
Active Learning and the Potential of Neural Networks Accelerate Molecular Screening for the Design of a New Molecule Effective against SARS-CoV-2.
BioMed research international
May 25, 2021
A global pandemic has emerged following the appearance of the new severe acute respiratory virus whose official name is the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), strongly affecting the health sector as well as the world econom...
Protein Structure, Secondary
Protein Interaction Domains and Motifs
Coronavirus 3C Proteases
Thermodynamics
Protease Inhibitors
Small Molecule Libraries
Protein Binding
Biological Products
Gene Expression
Catalytic Domain
Substrate Specificity
Kinetics
COVID-19 Drug Treatment
Molecular Docking Simulation
Drug Design
Antiviral Agents
Humans
Neural Networks, Computer
SARS-CoV-2
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