相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19
Ananta Swargiary et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)
Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease
Farwa Batool et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)
Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: anin silicostudy for drug development
Preeti Pandey et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)
SARS-CoV-2 Mpro inhibitors and activity-based probes for patient-sample imaging
Wioletta Rut et al.
NATURE CHEMICAL BIOLOGY (2021)
Accelerating AUTODOCK4 with GPUs and Gradient-Based Local Search
Diogo Santos-Martins et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Neobavaisoflavone Induces Bilirubin Metabolizing Enzyme UGT1A1 via PPARα and PPARγ
Ya-Di Zhu et al.
FRONTIERS IN PHARMACOLOGY (2021)
Identification of mutation resistance coldspots for targeting the SARS-CoV2 main protease
Navaneethakrishnan Krishnamoorthy et al.
IUBMB LIFE (2021)
X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease
Sebastian Guenther et al.
SCIENCE (2021)
Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (COVID-19)
Amr El-Demerdash et al.
BIOMOLECULES (2021)
Potential novel inhibitors against emerging zoonotic pathogen Nipah virus: a virtual screening and molecular dynamics approach
Georcki Ropon-Palacios et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020)
Cross-docking benchmark for automated pose and ranking prediction of ligand binding
Shayne D. Wierbowski et al.
PROTEIN SCIENCE (2020)
An interactive web-based dashboard to track COVID-19 in real time
Ensheng Dong et al.
LANCET INFECTIOUS DISEASES (2020)
Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug Reposition
Aleix Gimeno et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2020)
Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors
Linlin Zhang et al.
SCIENCE (2020)
Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
Zhenming Jin et al.
NATURE (2020)
Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening
Olga Abian et al.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2020)
Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations
Alessandro Grottesi et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2020)
SARS-CoV-2 Main Protease: A Molecular Dynamics Study
Dimas Suarez et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Scalable molecular dynamics on CPU and GPU architectures with NAMD
James C. Phillips et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Allosteric Inhibition of the SARS-CoV-2 Main Protease: Insights from Mass Spectrometry Based Assays
Tarick J. El-Baba et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
The SARS-CoV-2 main protease as drug target
Sven Ullrich et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2020)
High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2
Olujide O. Olubiyi et al.
MOLECULES (2020)
Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography
Daniel W. Kneller et al.
NATURE COMMUNICATIONS (2020)
Putative SARS-CoV-2 MproInhibitors from an In-House Library of Natural and Nature-Inspired Products: A Virtual Screening and Molecular Docking Study
Stefania Mazzini et al.
MOLECULES (2020)
Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies
Sabri Ahmed Cherrak et al.
PLOS ONE (2020)
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
Alice Douangamath et al.
NATURE COMMUNICATIONS (2020)
Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation
Seketoulie Keretsu et al.
SCIENTIFIC REPORTS (2020)
An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors
Alfonso Trezza et al.
SCIENTIFIC REPORTS (2020)
Discovery of Potential Flavonoid Inhibitors Against COVID-19 3CL Proteinase Based on Virtual Screening Strategy
Zhongren Xu et al.
FRONTIERS IN MOLECULAR BIOSCIENCES (2020)
Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site
Jaeyong Lee et al.
NATURE COMMUNICATIONS (2020)
Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
Alina Shitrit et al.
SCIENTIFIC REPORTS (2020)
Identification of Potential Inhibitors of 3CL Protease of SARS-CoV-2 From ZINC Database by Molecular Docking-Based Virtual Screening
Ashraf Ahmed Ali Abdusalam et al.
FRONTIERS IN MOLECULAR BIOSCIENCES (2020)
Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against Mpro and cathepsin L
Michael Dominic Sacco et al.
SCIENCE ADVANCES (2020)
Inhibition of SARS-CoV-2 main protease by phenolic compounds fromManilkara hexandra(Roxb.) Dubard assisted by metabolite profiling andin silicovirtual screening
Fatma M. Abd El-Mordy et al.
RSC ADVANCES (2020)
Anin silicoperception for newly isolated flavonoids from peach fruit as privileged avenue for a countermeasure outbreak of COVID-19
Ahmed E. Allam et al.
RSC ADVANCES (2020)
Flavonoids with inhibitory activity against SARS-CoV-2 3CLpro
Seri Jo et al.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2020)
DMSO-Perturbing Assay for Identifying Promiscuous Enzyme Inhibitors
Keisuke Tomohara et al.
ACS MEDICINAL CHEMISTRY LETTERS (2019)
Molecular Dynamics Simulations of the Allosteric Modulation of the Adenosine A2A Receptor by a Mini-G Protein
Pedro Renault et al.
SCIENTIFIC REPORTS (2019)
PubChem 2019 update: improved access to chemical data
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2019)
Docking structurally similar analogues: Dealing with the false-positive
Zahara Khanjiwala et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2019)
An efficient use of X-ray information, homology modeling, molecular dynamics and knowledge-based docking techniques to predict protein-monosaccharide complexes
Juan I. Blanco Capurro et al.
GLYCOBIOLOGY (2019)
DrugBank 5.0: a major update to the DrugBank database for 2018
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2018)
Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks
Lin Shen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Colloidal aggregation: From screening nuisance to formulation nuance
Ahil N. Ganesh et al.
NANO TODAY (2018)
Exploring the structural origins of cryptic sites on proteins
Dmitri Beglov et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)
Molecular docking and dynamics simulation study of flavonoids as BET bromodomain inhibitors
Utkarsh Raj et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2017)
CHARMM36m: an improved force field for folded and intrinsically disordered proteins
Jing Huang et al.
NATURE METHODS (2017)
Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?
Oliviero Andreussi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Consumers' acceptance of medicinal herbs: An application of the technology acceptance model (TAM)
Nargesh Khatun Jokar et al.
JOURNAL OF ETHNOPHARMACOLOGY (2017)
The Essential Medicinal Chemistry of Curcumin
Kathryn M. Nelson et al.
JOURNAL OF MEDICINAL CHEMISTRY (2017)
FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery
David Lagorce et al.
BIOINFORMATICS (2017)
Building a virtual ligand screening pipeline using free software: a survey
Enrico Glaab
BRIEFINGS IN BIOINFORMATICS (2016)
Can Invalid Bioactives Undermine Natural Product-Based Drug Discovery?
Jonathan Bisson et al.
JOURNAL OF MEDICINAL CHEMISTRY (2016)
CaFE: a tool for binding affinity prediction using end-point free energy methods
Hui Liu et al.
BIOINFORMATICS (2016)
CryptoSite: Expanding the Druggable Proteome by Characterization and Prediction of Cryptic Binding Sites
Peter Cimermancic et al.
JOURNAL OF MOLECULAR BIOLOGY (2016)
Computational protein-ligand docking and virtual drug screening with the AutoDock suite
Stefano Forli et al.
NATURE PROTOCOLS (2016)
Allosteric inhibition of c-Met kinase in sub-microsecond molecular dynamics simulations induced by its inhibitor, tivantinib
Maocai Yan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
Samuel Genheden et al.
EXPERT OPINION ON DRUG DISCOVERY (2015)
PAINS in the Assay: Chemical Mechanisms of Assay Interference and Promiscuous Enzymatic Inhibition Observed during a Sulfhydryl-Scavenging HTS
Jayme L. Dahlin et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
Hierarchical virtual screening approaches in small molecule drug discovery
Ashutosh Kumar et al.
METHODS (2015)
ChEMBL web services: streamlining access to drug discovery data and utilities
Mark Davies et al.
NUCLEIC ACIDS RESEARCH (2015)
PLIP: fully automated protein-ligand interaction profiler
Sebastian Salentin et al.
NUCLEIC ACIDS RESEARCH (2015)
From SARS to MERS: crystallographic studies on coronaviral proteases enable antiviral drug design
Rolf Hilgenfeld
FEBS JOURNAL (2014)
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
Peter Eastman et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
False Positives in the Early Stages of Drug Discovery
R. Sink et al.
CURRENT MEDICINAL CHEMISTRY (2010)
Observations on screening-based research and some concerning trends in the literature
Jonathan B. Baell
FUTURE MEDICINAL CHEMISTRY (2010)
Using the Local Elevation Method to Construct Optimized Umbrella Sampling Potentials: Calculation of the Relative Free Energies and Interconversion Barriers of Glucopyranose Ring Conformers in Water
Halvor S. Hansen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
Jonathan B. Baell et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina
Max W. Chang et al.
PLOS ONE (2010)
AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility
Garrett M. Morris et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Promiscuous Aggregate-Based Inhibitors Promote Enzyme Unfolding
Kristin E. D. Coan et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
Perturbation-Response Scanning Reveals Ligand Entry-Exit Mechanisms of Ferric Binding Protein
Canan Atilgan et al.
PLOS COMPUTATIONAL BIOLOGY (2009)
Investigation of MM-PBSA rescoring of docking poses
David C. Thompson et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Mechanism for controlling the dimer-monomer switch and coupling dimerization to catalysis of the severe acute respiratory syndrome coronavirus 3C-like protease
Jiahai Shi et al.
JOURNAL OF VIROLOGY (2008)
Search extension transforms Wiki into a relational system: A case for flavonoid metabolite database
Masanori Arita et al.
BioData Mining (2008)
Accelerating molecular modeling applications with graphics processors
John E. Stone et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
Todd J. Dolinsky et al.
NUCLEIC ACIDS RESEARCH (2007)
Automated parametrization of biomolecular force fields from quantum mechanics/molecular mechanics (QM/MM) simulations through force matching
Patrick Maurer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
pH-dependent conformational flexibility of the SARS-CoV main proteinase (Mpro) dimer:: Molecular dynamics simulations and multiple X-ray structure analyses
JZ Tan et al.
JOURNAL OF MOLECULAR BIOLOGY (2005)
分享论文
