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De Novo Ligand Design to Partially Flexible Active Sites: Application of the ReFlex Algorithm to Carboxypeptidase A, Acetylcholinesterase, and the Estrogen Receptor
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/anie.200200539openalex-snapshot
Application and Limitations of X‐ray Crystallographic Data in Structure‐Based Ligand and Drug Design
inferredcites →https://doi.org/10.1002/pro.5560070411openalex-snapshot
Flexible ligand docking using conformational ensembles
inferredcites →https://doi.org/10.1002/qsar.200430924openalex-snapshot
Ligand Docking and Design in a Flexible Receptor Site
inferredcites →https://doi.org/10.1006/jmbi.1993.1170openalex-snapshot
Backbone-dependent Rotamer Library for Proteins Application to Side-chain Prediction
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1006/jmbi.2001.4551openalex-snapshot
FlexE: efficient molecular docking considering protein structure variations
inferredcites →https://doi.org/10.1006/jmbi.2001.4865openalex-snapshot
Extending the accuracy limits of prediction for side-chain conformations
inferredcites →https://doi.org/10.1007/s001090000084openalex-snapshot
Recent developments in structure-based drug design
inferredcites →https://doi.org/10.1016/0022-2836(92)90671-6openalex-snapshot
Crystal structure of the complex between carboxypeptidase A and the biproduct analog inhibitor l-benzylsuccinate at 2·0 Å resolution
inferredcites →https://doi.org/10.1016/s0021-9258(18)41760-7openalex-snapshot
Structural comparison of sulfodiimine and sulfonamide inhibitors in their complexes with zinc enzymes.
inferredcites →https://doi.org/10.1016/s0022-2836(02)01409-2openalex-snapshot
Utilising Structural Knowledge in Drug Design Strategies: Applications Using Relibase
inferredcites →https://doi.org/10.1016/s0092-8674(00)81717-1openalex-snapshot
The Structural Basis of Estrogen Receptor/Coactivator Recognition and the Antagonism of This Interaction by Tamoxifen
inferredcites →https://doi.org/10.1016/s0969-2126(99)80040-9openalex-snapshot
Structure of acetylcholinesterase complexed with E2020 (Aricept®): implications for the design of new anti-Alzheimer drugs
inferredcites →https://doi.org/10.1016/s1074-5521(01)00023-0openalex-snapshot
Approaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand docking
inferredcites →https://doi.org/10.1021/ja963234kopenalex-snapshot
Crystallographic and Computational Insight on the Mechanism of Zinc-Ion-Dependent Inactivation of Carboxypeptidase A by 2-Benzyl-3-iodopropanoate
inferredcites →https://doi.org/10.1021/jm980344oopenalex-snapshot
Emerging Therapies for the Prevention or Treatment of Postmenopausal Osteoporosis
inferredcites →https://doi.org/10.1023/a:1008066310669openalex-snapshot
DREAM++: Flexible docking program for virtual combinatorial libraries
inferredcites →https://doi.org/10.1023/a:1021242018286openalex-snapshot
A validation study on the practical use of automated de novo design
inferredcites →https://doi.org/10.1038/39645openalex-snapshot
Molecular basis of agonism and antagonism in the oestrogen receptor
inferredcites →https://doi.org/10.1038/39651openalex-snapshot
Structure at 1.65 Å of RhoA and its GTPase-activating protein in complex with a transition-state analogue
inferredcites →https://doi.org/10.1038/nrd706openalex-snapshot
High-throughput crystallography for lead discovery in drug design
inferredcites →https://doi.org/10.1051/epn/19861701011openalex-snapshot
NMR with Proteins and Nucleic Acids
inferredcites →https://doi.org/10.1074/jbc.m009870200openalex-snapshot
Crystal Structure of a Mutant hERα Ligand-binding Domain Reveals Key Structural Features for the Mechanism of Partial Agonism
inferredcites →https://doi.org/10.1074/jbc.m200764200openalex-snapshot
Interaction of Transcriptional Intermediary Factor 2 Nuclear Receptor Box Peptides with the Coactivator Binding Site of Estrogen Receptor α
inferredcites →https://doi.org/10.1107/s0907444993007267openalex-snapshot
High-resolution structure of the complex between carboxypeptidase A and L -phenyl lactate
inferredcites →https://doi.org/10.1107/s0907444997010445openalex-snapshot
Carboxypeptidase A: Native, Zinc-Removed and Mercury-Replaced Forms
inferredcites →https://doi.org/10.1124/mol.57.3.474openalex-snapshot
A Single Glycine Residue at the Entrance to the First Membrane-Spanning Domain of the γ-Aminobutyric Acid Type A Receptor β2Subunit Affects Allosteric Sensitivity to GABA and Anesthetics
inferredcites →https://doi.org/10.1126/science.257.5073.1078openalex-snapshot
Structure-Based Strategies for Drug Design and Discovery
inferredcites →https://doi.org/10.1515/bc.2001.168openalex-snapshot
Fragment-Based Flexible Ligand Docking by Evolutionary Optimization
inferredcites →https://doi.org/10.2174/0929867033368501openalex-snapshot
Advances in the Science of Estrogen Receptor Modulation
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527677016.ch16openalex-snapshot
Free Energy Methods in Ligand Design
inferred← citeshttps://doi.org/10.1002/bip.21320openalex-snapshot
Analysis of a new crystal form of procarboxypeptidase B: Further insights into the catalytic mechanism
inferred← citeshttps://doi.org/10.1002/chin.200821211openalex-snapshot
ChemInform Abstract: De Novo Ligand Design to Partially Flexible Active Sites: Application of the ReFlex Algorithm to Carboxypeptidase A, Acetylcholinesterase, and the Estrogen Receptor.
inferred← citeshttps://doi.org/10.1002/wcms.49openalex-snapshot
Enabling future drug discovery by de novo design
inferred← citeshttps://doi.org/10.1007/s10822-011-9485-2openalex-snapshot
Designing the molecular future
inferred← citeshttps://doi.org/10.1016/b978-0-443-18638-7.00016-5openalex-snapshot
Structure-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.biochi.2010.05.002openalex-snapshot
Progress in metallocarboxypeptidases and their small molecular weight inhibitors
inferred← citeshttps://doi.org/10.1021/ci9000647openalex-snapshot
A Novel In Silico Approach to Drug Discovery via Computational Intelligence
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00907.xopenalex-snapshot
The X‐Ray Structure of Carboxypeptidase A Inhibited by a Thiirane Mechanism‐Based Inhibitor
inferred← citeshttps://doi.org/10.1517/17460441.2010.497534openalex-snapshot
De novodesign: balancing novelty and confined chemical space
inferred← citeshttps://doi.org/10.2174/138161212799436386openalex-snapshot
From Laptop to Benchtop to Bedside: Structure-based Drug Design on Protein Targets
inferred← citeshttps://doi.org/10.2174/156802610790232305openalex-snapshot
Computational Approaches for Fragment-Based and De Novo Design
inferred← citeshttps://doi.org/10.2174/1568026614666140929115506openalex-snapshot
Revisiting De Novo Drug Design: Receptor Based Pharmacophore Screening
inferred← citeshttps://doi.org/10.4061/2011/128676openalex-snapshot
Structural and Functional Analysis of the Complex between Citrate and the Zinc Peptidase Carboxypeptidase A
inferred← citeshttps://doi.org/10.4155/ebo.13.335openalex-snapshot
Computational fragment-based drug design
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