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CRDOCK: An Ultrafast Multipurpose Protein–Ligand Docking Tool
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Flexible ligand docking: A multistep strategy approach
inferredcites →https://doi.org/10.1002/jcc.21498openalex-snapshot
Evaluation of the performance of four molecular docking programs on a diverse set of protein‐ligand complexes
inferredcites →https://doi.org/10.1002/jmr.1077openalex-snapshot
Challenges and advances in computational docking: 2009 in review
inferredcites →https://doi.org/10.1002/pro.5560060302openalex-snapshot
Automatic identification and representation of protein binding sites for molecular docking
inferredcites →https://doi.org/10.1002/prot.340080302openalex-snapshot
Automated docking of substrates to proteins by simulated annealing
inferredcites →https://doi.org/10.1007/11560500_17openalex-snapshot
Increasing Diversity in In-silico Screening with Target Flexibility
inferredcites →https://doi.org/10.1007/bf00128336openalex-snapshot
MOPAC: A semiempirical molecular orbital program
inferredcites →https://doi.org/10.1007/bf00402820openalex-snapshot
Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal
inferredcites →https://doi.org/10.1007/s00894-008-0390-0openalex-snapshot
How sophisticated should a scoring function be to ensure successful docking, scoring and virtual screening?
inferredcites →https://doi.org/10.1007/s10822-008-9249-9openalex-snapshot
VSDMIP: virtual screening data management on an integrated platform
inferredcites →https://doi.org/10.1007/s10822-011-9465-6openalex-snapshot
VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface
inferredcites →https://doi.org/10.1007/s10822-011-9490-5openalex-snapshot
If we designed airplanes like we design drugs…
inferredcites →https://doi.org/10.1007/s10822-011-9494-1openalex-snapshot
Limiting assumptions in structure-based design: binding entropy
inferredcites →https://doi.org/10.1007/s10822-011-9533-yopenalex-snapshot
Surflex-Dock: Docking benchmarks and real-world application
inferredcites →https://doi.org/10.1007/s10822-012-9547-0openalex-snapshot
Docking and scoring with ICM: the benchmarking results and strategies for improvement
inferredcites →https://doi.org/10.1007/s10822-012-9549-yopenalex-snapshot
Lead Finder docking and virtual screening evaluation with Astex and DUD test sets
inferredcites →https://doi.org/10.1007/s10822-012-9551-4openalex-snapshot
Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test
inferredcites →https://doi.org/10.1007/s10822-012-9558-xopenalex-snapshot
A reverse combination of structure-based and ligand-based strategies for virtual screening
inferredcites →https://doi.org/10.1016/0022-2836(82)90153-xopenalex-snapshot
A geometric approach to macromolecule-ligand interactions
inferredcites →https://doi.org/10.1016/s0022-2836(95)80037-9openalex-snapshot
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
inferredcites →https://doi.org/10.1016/s0022-3565(25)12432-4openalex-snapshot
The interaction of amitriptyline, doxepin, imipramine and their N-methyl quaternary ammonium derivatives with subtypes of muscarinic receptors in brain and heart.
inferredcites →https://doi.org/10.1016/s0022-3565(25)21446-xopenalex-snapshot
Antagonism by antidepressants of neurotransmitter receptors of normal human brain in vitro.
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci100214aopenalex-snapshot
Rapid Context-Dependent Ligand Desolvation in Molecular Docking
inferredcites →https://doi.org/10.1021/ci200377uopenalex-snapshot
Statistical Potential for Modeling and Ranking of Protein–Ligand Interactions
inferredcites →https://doi.org/10.1021/ci200412popenalex-snapshot
Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors
inferredcites →https://doi.org/10.1021/ci800303kopenalex-snapshot
Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set
inferredcites →https://doi.org/10.1021/ci900056copenalex-snapshot
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy
inferredcites →https://doi.org/10.1021/ci9001074openalex-snapshot
GARD: A Generally Applicable Replacement for RMSD
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
inferredcites →https://doi.org/10.1021/jm010141ropenalex-snapshot
Evaluation of Docking Functions for Protein−Ligand Docking
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm030644sopenalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm050196jopenalex-snapshot
Receptor Flexibility in de Novo Ligand Design and Docking
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm061277yopenalex-snapshot
Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
inferredcites →https://doi.org/10.1021/jm800562dopenalex-snapshot
Target Flexibility: An Emerging Consideration in Drug Discovery and Design
inferredcites →https://doi.org/10.1023/a:1007996124545openalex-snapshot
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
inferredcites →https://doi.org/10.1038/nchembio.662openalex-snapshot
Ligand discovery from a dopamine D3 receptor homology model and crystal structure
inferredcites →https://doi.org/10.1038/sj.bjp.0707515openalex-snapshot
Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go
inferredcites →https://doi.org/10.1073/pnas.1120431109openalex-snapshot
Structure-based ligand discovery for the protein–protein interface of chemokine receptor CXCR4
inferredcites →https://doi.org/10.1093/comjnl/7.4.308openalex-snapshot
A Simplex Method for Function Minimization
inferredcites →https://doi.org/10.1093/nar/gkm276openalex-snapshot
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
inferredcites →https://doi.org/10.1093/nar/gkq1126openalex-snapshot
DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
inferredcites →https://doi.org/10.1111/(issn)1759-0884openalex-snapshot
Wiley Interdisciplinary Reviews: Computational Molecular Science
inferredcites →https://doi.org/10.1186/1758-2946-3-1openalex-snapshot
CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures
inferredcites →https://doi.org/10.1186/1758-2946-3-s1-o14openalex-snapshot
De novodesign of molecular wires with optimal properties for solar energy conversion
inferredcites →https://doi.org/10.1371/journal.pntd.0001478openalex-snapshot
A “Genome-to-Lead” Approach for Insecticide Discovery: Pharmacological Characterization and Screening of Aedes aegypti D1-like Dopamine Receptors
inferredcites →https://doi.org/10.2174/156802609789207091openalex-snapshot
Docking Screens: Right for the Right Reasons?
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/jmr.2471openalex-snapshot
Improvements, trends, and new ideas in molecular docking: 2012–2013 in review
inferred← citeshttps://doi.org/10.1007/7653_2018_23openalex-snapshot
Computational Multi-Target Drug Design
inferred← citeshttps://doi.org/10.1016/b978-0-12-404635-1.00008-6openalex-snapshot
Sightseeing Chemicobiological Space
inferred← citeshttps://doi.org/10.1016/b978-0-12-821748-1.00009-9openalex-snapshot
Advances in structure-based drug design
inferred← citeshttps://doi.org/10.1021/acschembio.6b00358openalex-snapshot
Aggregated Compound Biological Signatures Facilitate Phenotypic Drug Discovery and Target Elucidation
inferred← citeshttps://doi.org/10.1021/ci400453nopenalex-snapshot
ALFA: Automatic Ligand Flexibility Assignment
inferred← citeshttps://doi.org/10.1038/s41598-017-16392-4openalex-snapshot
Deciphering how Cpl-7 cell wall-binding repeats recognize the bacterial peptidoglycan
inferred← citeshttps://doi.org/10.1039/c4ob00175copenalex-snapshot
Microwave-assisted synthesis of potent PDE7 inhibitors containing a thienopyrimidin-4-amine scaffold
inferred← citeshttps://doi.org/10.1107/s1399004715009281openalex-snapshot
Enantioselective oxidation of galactitol 1-phosphate by galactitol-1-phosphate 5-dehydrogenase fromEscherichia coli
inferred← citeshttps://doi.org/10.1371/journal.pone.0092257openalex-snapshot
Esterase LpEst1 from Lactobacillus plantarum: A Novel and Atypical Member of the αβ Hydrolase Superfamily of Enzymes
inferred← citeshttps://doi.org/10.3390/cancers12051340openalex-snapshot
Hakin-1, a New Specific Small-Molecule Inhibitor for the E3 Ubiquitin-Ligase Hakai, Inhibits Carcinoma Growth and Progression
inferred← citeshttps://doi.org/10.4018/978-1-5225-0115-2.ch001openalex-snapshot
Molecular Docking at a Glance
inferred← citeshttps://doi.org/10.4018/978-1-5225-0549-5.ch030openalex-snapshot
Molecular Docking at a Glance
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Molecular Simulations Of Drug–Receptor Complexes In Anticancer Research
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Development and application of NMR methods for challenges in drug discovery
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