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References from Molecular Architect: A User-Friendly Workflow for Virtual Screening. Local targets link to admitted publications; unresolved targets remain external evidence.
Computational methods in drug discovery
10.3762/bjoc.12.267 · 2016 · External reference
Computational Drug Design and Molecular Dynamic Studies-A Review
10.4172/2090-4924.1000123 · 2016 · External reference
Historical variation of structural novelty in a natural product library
10.1002/cbdv.201100156 · 2011 · External reference
Active Search for Computer-aided Drug Design
10.1002/minf.201700130 · 2018 · External reference
Integração das técnicas de triagem virtual e triagem biológica automatizada em alta escala: oportunidades e desafios em P&D de fármacos
10.1590/s0100-40422011001000010 · 2011 · External reference
State-of-the-art in ligand-based virtual screening
10.1016/j.drudis.2011.02.011 · 2011 · External reference
Docking-based virtual screening of Brazilian natural compounds using the OOMT as the pharmacological target database
10.1007/s00894-017-3253-8 · 2017 · External reference
Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
10.2174/1568026614666140929124445 · 2014 · External reference
COMPUTER AIDED DRUG DESIGN: AN OVERVIEW
10.22270/jddt.v8i5.1894 · 2018 · External reference
Structure-Based Drug Design for Cytochrome P450 Family 1 Inhibitors
10.1155/2018/3924608 · 2018 · External reference
Performance of machine-learning scoring functions in structure-based virtual screening
10.1038/srep46710 · 2017 · External reference
Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments
10.1590/0074-02760180465 · 2019 · External reference
Target identification of Mycobacterium tuberculosis phenotypic hits using a concerted chemogenomic, biophysical, and structural approach
10.3389/fphar.2017.00681 · 2017 · External reference
Deep learning and virtual drug screening
10.4155/fmc-2018-0314 · 2018 · External reference
Geauxdock: Accelerating Structure-Based Virtual Screening With Heterogeneous Computing
10.1371/journal.pone.0158898 · 2016 · External reference
Practical Model Selection for Prospective Virtual Screening
10.1021/acs.jcim.8b00363 · 2019 · External reference
Homology modeling in drug discovery: current trends and applications
10.1016/j.drudis.2009.04.006 · 2009 · External reference
Utility of homology models in the drug discovery process
10.1016/s1359-6446(04)03196-4 · 2004 · External reference
pKa based protonation states and microspecies for protein–ligand docking
10.1007/s10822-010-9385-x · 2010 · External reference
Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein–Ligand Docking Results
10.1021/ci800420z · 2009 · External reference
The role of protonation states in ligand-receptor recognition and binding
10.2174/1381612811319230004 · 2013 · External reference
Reduction of false positives in structure-based virtual screening when receptor plasticity is considered
10.3390/molecules20035152 · 2015 · External reference
Rocker: Open source, easy-to-use tool for AUC and enrichment calculations and ROC visualization
10.1186/s13321-016-0158-y · 2016 · External reference
Ligand-Based Virtual Screening Approach Using a New Scoring Function
10.1021/ci200617d · 2012 · External reference
Identification of Phytochemicals Targeting c-Met Kinase Domain using Consensus Docking and Molecular Dynamics Simulation Studies
10.1007/s12013-017-0821-6 · 2018 · External reference
Extensive consensus docking evaluation for ligand pose prediction and virtual screening studies
10.1021/ci500424n · 2014 · External reference
Reliability analysis and optimization of the consensus docking approach for the development of virtual screening studies
10.1080/14756366.2016.1193736 · 2016 · External reference
Consensus scoring approach to identify the inhibitors of AMP-activated protein kinase α2 with virtual screening
10.1021/ci500214e · 2014 · External reference
Consensus virtual screening approaches to predict protein ligands
10.1016/j.ejmech.2011.05.026 · 2011 · External reference
Consensus docki, ng: Improving the reliability of docking in a virtual screening context
10.1021/ci300399w · 2013 · External reference
Introducing a clustering step in a consensus approach for the scoring of protei,n-protein docking models
10.1371/journal.pone.0166460 · 2016 · External reference
Challenges in Docking: Mini Review
2016 · External reference
A Review on Molecular Docking : Novel Tool for Drug Discovery
2016 · External reference
Latest developments in molecular docking: 2010-2011 in review
10.1002/jmr.2266 · 2013 · External reference
Unresolved reference
External reference
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
10.1002/jcc.21256 · 2009 · External reference
Unresolved reference
External reference
PDB2PQR: Expanding and upgrading automated preparation of biomolecular structures for molecular simulations
10.1093/nar/gkm276 · 2007 · External reference
UCSF Chimera─A visualization system for exploratory research and analysis
10.1002/jcc.20084 · 2004 · External reference
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
10.1002/jcc.21334 · 2009 · External reference
DOCK 6: Impact of new features and current docking performance
10.1002/jcc.23905 · 2015 · External reference
Evaluation of DOCK 6 as a pose generation and database enrichment tool
10.1007/s10822-012-9565-y · 2012 · External reference
Open Babel: An Open chemical toolbox
10.1186/1758-2946-3-33 · 2011 · External reference
Computational protein-ligand docking and virtual drug screening with the AutoDock suite
10.1038/nbt.3121.chip-nexus · 2016 · External reference
Unresolved reference
External reference
PROCHECK: a program to check the stereochemical quality of protein structures
10.1107/s0021889892009944 · 1993 · External reference
Biomolecules in the computer: Jmol to the rescue
10.1002/bmb.2006.494034042644 · 2006 · External reference
10.1109/clustr.2006.311904
10.1109/clustr.2006.311904 · External reference
An overview of the Amber biomolecular simulation package
10.1002/wcms.1121 · 2013 · External reference
Small-Molecule Library Screening by Docking with PyRx
10.1007/978-1-4939-2269-7_19 · 2015 · External reference
Unresolved reference
External reference
A dynamic niching genetic algorithm strategy for docking highly flexible ligands
10.1016/j.ins.2014.08.002 · 2014 · External reference
Unresolved reference
External reference
10.1002/cpbi.3
10.1002/cpbi.3 · External reference
Comparative Protein Structure Modeling Using MODELLER
10.1002/0471140864.ps0209s50 · 2007 · External reference
A free web-based protocol to assist structure-based virtual screening experiments
10.3390/ijms20184648 · 2019 · External reference
Identification of potential inhibitors of Fasciola gigantica thioredoxin1: computational screening, molecular dynamics simulation, and binding free energy studies
10.1080/07391102.2017.1344141 · 2017 · External reference
Virtual Screening of Thiol Peroxiredoxin 6 Reducers
10.1134/s0006350918050123 · 2018 · External reference
Footprint-based identification of viral entry inhibitors targeting HIVgp41
10.1016/j.bmcl.2012.02.017 · 2012 · External reference
Molecular docking: current advances and challenges
2018 · External reference
Structure-based activity prediction for an enzyme of unknown function
10.1038/nature05981 · 2007 · External reference
Identification of inhibitors against Mycobacterium tuberculosis Thiamin phosphate synthase, an important target for the development of Anti-TB drugs
10.1371/journal.pone.0022441 · 2011 · External reference
Octopus : a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets
10.1007/s00894-016-3184-9 · 2017 · External reference
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
10.1007/s00894-012-1667-x · 2013 · External reference
Unresolved reference
External reference
Iterative partial equalization of orbital electronegativity-a rapid access to atomic charges
10.1016/0040-4020(80)80168-2 · 1980 · External reference
A geometric approach to macromolecule-ligand interactions
10.1016/0022-2836(82)90153-x · 1982 · External reference
Docking studies on DNA intercalators
10.1021/ci400352t · 2013 · External reference
10.1016/c2009-0-22222-7
10.1016/c2009-0-22222-7 · 2004 · External reference
Molecular docking of intercalators and groove-binders to nucleic acids using autodock and surflex
10.1021/ci800063v · 2008 · External reference
Docking studies on DNA-ligand interactions: Building and application of a protocol to identify the binding mode
10.1021/ci9001537 · 2009 · External reference
Evaluation of Scoring Function Performance on DNA-ligand Complexes
10.2174/1874104501913010040 · 2019 · External reference
Comparison of computational methods to model DNA minor groove binders
10.1021/ci100474n · 2011 · External reference
Directory of useful decoys, enhanced (DUD-E): Better ligands and decoys for better benchmarking
10.1021/jm300687e · 2012 · External reference
Evaluating virtual screening methods: Good and bad metrics for the “early recognition” problem
10.1021/ci600426e · 2007 · External reference
Comparative Assessment of Seven Docking Programs on a Nonredundant Metalloprotein Subset of the PDBbind Refined
10.1021/acs.jcim.9b00346 · 2019 · External reference
Unresolved reference
2018 · External reference
A statistical framework to evaluate virtual screening
10.1186/1471-2105-10-225 · 2009 · External reference
