Research graph
References from Structure-based in silico approaches for drug discovery against Mycobacterium tuberculosis. Local targets link to admitted publications; unresolved targets remain external evidence.
Unresolved reference
External reference
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10.1038/nrmicro2236 · 2009 · External reference
Unresolved reference
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10.1128/mmbr.00010-14
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from Seven Decades of Antituberculosis Drug Discovery
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10.1146/annurev.pharmtox.45.120403.100120
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Unresolved reference
External reference
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Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation
10.1021/ci900419k · 2010 · External reference
10.1038/nrd1549
10.1038/nrd1549 · External reference
A practical guide to molecular docking and homology modelling for medicinal chemists
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10.1093/nar/28.1.235
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ProMod3—A versatile homology modelling toolbox
10.1371/journal.pcbi.1008667 · 2021 · External reference
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10.1038/nprot.2015.053
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10.1038/s41586-020-2117-z · 2020 · External reference
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10.1038/nm.4306
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Recent developments in structure-based drug design
10.1007/s001090000084 · 2000 · External reference
10.1016/j.str.2009.02.010
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10.1006/jmbi.1996.0897
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Improved protein-ligand docking using GOLD
10.1002/prot.10465 · 2003 · External reference
10.1002/jcc.21334
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10.1021/jm0306430
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Development and Validation of Molecular Overlays Derived from 3D Hydrophobic Similarity with PharmScreen
10.1021/acs.jcim.8b00216 · 2018 · External reference
Comparative evaluation of eight docking tools for docking and virtual screening accuracy
10.1002/prot.20149 · 2004 · External reference
Molecular Docking and Structure-Based Drug Design Strategies
10.3390/molecules200713384 · 2015 · External reference
Dynamic docking: A paradigm shift in computational drug discovery
10.3390/molecules22112029 · 2017 · External reference
A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection
10.3390/molecules25112487 · 2020 · External reference
Mycobacterial drug discovery. RSC
2020 · External reference
In silico discovery and in vitro activity of inhibitors against Mycobacterium tuberculosis 7,8-diaminopelargonic acid synthase (Mtb BioA)
10.2147/dddt.s119930 · 2017 · External reference
Structure-based virtual screening, molecular dynamics simulation and MM-PBSA toward identifying the inhibitors for two-component regulatory system protein NarL of Mycobacterium tuberculosis
10.1080/07391102.2019.1657499 · 2020 · External reference
10.1039/c7ob00910k
10.1039/c7ob00910k · External reference
Tuberculosis Drug Development: History and Evolution of the Mechanism-Based Paradigm
10.1101/cshperspect.a021147 · 2015 · External reference
10.1021/acs.jcim.8b00712
10.1021/acs.jcim.8b00712 · External reference
Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors
10.1021/jm100488w · 2010 · External reference
Machine-learning scoring functions for structure-based drug lead optimization
2020 · External reference
From machine learning to deep learning: Advances in scoring functions for protein–ligand docking
10.1002/wcms.1429 · 2020 · External reference
Selecting machine-learning scoring functions for structure-based virtual screening
10.1016/j.ddtec.2020.09.001 · 2019 · External reference
The Impact of Protein Structure and Sequence Similarity on the Accuracy of Machine-Learning Scoring Functions for Binding Affinity Prediction
10.3390/biom8010012 · 2018 · External reference
Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field
10.1186/s13321-015-0078-2 · 2015 · External reference
NNScore 2.0: A Neural-Network Receptor-Ligand Scoring Function
10.1021/ci2003889 · 2011 · External reference
Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning
10.1021/acs.jcim.8b00673 · 2019 · External reference
Performance of machine-learning scoring functions in structure-based virtual screening
10.1038/srep46710 · 2017 · External reference
10.1021/jm300687e
10.1021/jm300687e · External reference
NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein-Ligand Complexes
10.1021/ci100244v · 2010 · External reference
Discovery of small-molecular inhibitors targeting the ribosomal peptidyl transferase center (PTC) of M. tuberculosis
10.1039/c9sc02520k · 2019 · External reference
Repurposing of FDA-approved drugs to target MurB and MurE enzymes in Mycobacterium tuberculosis
10.1080/07391102.2019.1637280 · 2020 · External reference
10.1021/acsinfecdis.9b00295
10.1021/acsinfecdis.9b00295 · External reference
10.1021/ci500672v
10.1021/ci500672v · External reference
10.3390/molecules23030524
10.3390/molecules23030524 · External reference
Investigation of the anti-TB potential of selected propolis constituents using a molecular docking approach
2018 · External reference
10.1021/acs.jcim.8b00963
10.1021/acs.jcim.8b00963 · External reference
Ensemble-based high-throughput virtual screening of natural ligands using the Super Natural-II database against cell-wall protein dTDP-4-dehydrorhamnose reductase (RmlD) in Mycobacterium tuberculosis
2020 · External reference
Toward antituberculosis drugs: in silico screening of synthetic compounds against Mycobacterium tuberculosis l, d-transpeptidase 2
10.2147/dddt.s97043 · 2016 · External reference
10.1371/journal.pone.0028428
10.1371/journal.pone.0028428 · External reference
Drug targeted virtual screening and molecular dynamics of LipU protein of Mycobacterium tuberculosis and Mycobacterium leprae
10.1080/07391102.2018.1454852 · 2019 · External reference
10.36468/pharmaceutical-sciences.528
10.36468/pharmaceutical-sciences.528 · External reference
Virtual screening to identify novel potential inhibitors for Glutamine synthetase of Mycobacterium tuberculosis
10.1080/07391102.2019.1695670 · 2020 · External reference
Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitors
10.1016/j.jmgm.2020.107770 · 2021 · External reference
Molecular docking, molecular dynamics and MM/PBSA studies of FDA approved drugs for protein kinase a of Mycobacterium tuberculosis; application insights of drug repurposing
10.1016/j.imu.2019.100210 · 2019 · External reference
Targeting Mycobacterium Tuberculosis Enoyl-acyl Carrier Protein Reductase using Computational Tools for Identification of Potential Inhibitor and their Biological Activity
10.1002/minf.202000211 · 2021 · External reference
Inhibitor binding studies of Mycobacterium tuberculosis MraY (Rv2156c): Insights from molecular modeling, docking, and simulation studies
10.1080/07391102.2018.1526715 · 2019 · External reference
Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds
10.1021/acs.jpclett.9b00741 · 2019 · External reference
10.1021/acs.molpharmaceut.8b00083
10.1021/acs.molpharmaceut.8b00083 · External reference
Computational Approaches to Identify Molecules Binding to Mycobacterium tuberculosis KasA
10.1021/acsomega.0c04271 · 2020 · External reference
10.1021/ci400202t
10.1021/ci400202t · External reference
10.1016/j.ejmech.2018.06.033
10.1016/j.ejmech.2018.06.033 · External reference
10.1098/rsif.2012.0569
10.1098/rsif.2012.0569 · External reference
10.1007/s00044-016-1734-4
10.1007/s00044-016-1734-4 · External reference
10.1038/267585a0
10.1038/267585a0 · External reference
10.1002/jcc.20289
10.1002/jcc.20289 · External reference
Molecular dynamics simulations: advances and applications
2015 · External reference
10.1002/jcc.21367
10.1002/jcc.21367 · External reference
Developing a molecular dynamics force field for both folded and disordered protein states
10.1073/pnas.1800690115 · 2018 · External reference
10.1016/j.neuron.2018.08.011
10.1016/j.neuron.2018.08.011 · External reference
10.1016/j.softx.2015.06.001 · Admitted local publication
10.1002/jcc.20290
10.1002/jcc.20290 · External reference
10.1002/jcc.540040211
10.1002/jcc.540040211 · External reference
10.1021/acs.jctc.5b00935
10.1021/acs.jctc.5b00935 · External reference
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10.1016/0263-7855(96)00018-5 · 1996 · External reference
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
10.1007/s10822-016-9977-1 · 2017 · External reference
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10.1371/journal.pcbi.1004619 · External reference
10.1016/j.pbiomolbio.2013.06.004
10.1016/j.pbiomolbio.2013.06.004 · External reference
10.1016/j.biotechadv.2014.11.011
10.1016/j.biotechadv.2014.11.011 · External reference
10.1016/j.bpj.2018.02.038
10.1016/j.bpj.2018.02.038 · External reference
10.1073/pnas.1011511107
10.1073/pnas.1011511107 · External reference
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape
10.1021/acs.jcim.8b00730 · 2019 · External reference
Implementation of Accelerated Molecular Dynamics in NAMD
2012 · External reference
10.1063/1.1755656
10.1063/1.1755656 · External reference
Replica exchange molecular dynamics method for protein folding simulation
10.1016/s0009-2614(99)01123-9 · 1999 · External reference
10.1016/j.abb.2016.01.007
10.1016/j.abb.2016.01.007 · External reference
10.1146/annurev-physchem-042018-052331
10.1146/annurev-physchem-042018-052331 · External reference
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10.1007/s10822-020-00346-6
10.1007/s10822-020-00346-6 · External reference
10.1016/j.sbi.2019.12.016
10.1016/j.sbi.2019.12.016 · External reference
A survey of algorithms for transforming molecular dynamics data into metadata for in situ analytics based on machine learning methods
2020 · External reference
10.1021/acs.jctc.8b00908
10.1021/acs.jctc.8b00908 · External reference
10.1016/j.cpc.2020.107624
10.1016/j.cpc.2020.107624 · External reference
Anncolvar: Approximation of complex collective variables by artificial neural networks for analysis and biasing of molecular simulations
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Enhancing Biomolecular Sampling with Reinforcement Learning: A Tree Search Molecular Dynamics Simulation Method
10.1021/acsomega.9b01480 · 2019 · External reference
10.1093/bioinformatics/btx638
10.1093/bioinformatics/btx638 · External reference
10.1016/j.str.2019.03.018
10.1016/j.str.2019.03.018 · External reference
10.1002/bip.10218
10.1002/bip.10218 · External reference
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10.1002/prot.10028 · 2002 · External reference
10.1007/s10822-007-9159-2
10.1007/s10822-007-9159-2 · External reference
10.1093/protein/9.11.1063
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POVME 3.0: Software for Mapping Binding Pocket Flexibility
10.1021/acs.jctc.7b00500 · 2017 · External reference
Potential Inhibitors of Galactofuranosyltransferase 2 (GlfT2): Molecular Docking, 3D-QSAR, and In Silico ADMETox Studies
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Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies
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Binding of pyrazole-based inhibitors to Mycobacterium tuberculosis pantothenate synthetase: docking and MM-GB(PB)SA analysis
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SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
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Analysis of Approaches to Anti-tuberculosis Compounds
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Modeling the permeability of drug-like molecules through the cell wall of Mycobacterium tuberculosis: an analogue based approach
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Molecular Modeling and Simulation of Mycobacterium tuberculosis Cell Wall Permeability
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