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Structure-Based Fragment Hopping for Lead Optimization Using Predocked Fragment Database
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Exhaustive docking of molecular fragments with electrostatic solvation
inferredcites →https://doi.org/10.1002/jcc.21334openalex-snapshot
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
inferredcites →https://doi.org/10.1007/978-94-015-7658-1_21openalex-snapshot
Interaction Models for Water in Relation to Protein Hydration
inferredcites →https://doi.org/10.1007/s00249-004-0448-6openalex-snapshot
Validation of the 53A6 GROMOS force field
inferredcites →https://doi.org/10.1016/0305-0548(86)90048-1openalex-snapshot
Future paths for integer programming and links to artificial intelligence
inferredcites →https://doi.org/10.1016/j.abb.2010.08.016openalex-snapshot
Molecular enzymology of lipoxygenases
inferredcites →https://doi.org/10.1016/j.drudis.2008.10.006openalex-snapshot
Two ‘Golden Ratio’ indices in fragment-based drug discovery
inferredcites →https://doi.org/10.1016/j.gie.2005.08.038openalex-snapshot
Finding the needles in the haystack
inferredcites →https://doi.org/10.1016/s0169-409x(00)00129-0openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
inferredcites →https://doi.org/10.1016/s0960-894x(02)00013-6openalex-snapshot
Synthesis and Activity of a New Methoxytetrahydropyran Derivative as Dual Cyclooxygenase-2/5-Lipoxygenase Inhibitor
inferredcites →https://doi.org/10.1021/ci00011a012openalex-snapshot
New method for rapid characterization of molecular shapes: applications in drug design
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci0255782openalex-snapshot
Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups
inferredcites →https://doi.org/10.1021/ci060066zopenalex-snapshot
Diversity Space and Its Application to Library Selection and Design
inferredcites →https://doi.org/10.1021/ci600221hopenalex-snapshot
Molecular Modeling Approaches for the Prediction of the Nonspecific Binding of Drugs to Hepatic Microsomes
inferredcites →https://doi.org/10.1021/ci6005307openalex-snapshot
Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design
inferredcites →https://doi.org/10.1021/ci700424bopenalex-snapshot
Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization
inferredcites →https://doi.org/10.1021/ci8004226openalex-snapshot
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
inferredcites →https://doi.org/10.1021/ci900092yopenalex-snapshot
Using Tversky Similarity Searches for Core Hopping: Finding the Needles in the Haystack
inferredcites →https://doi.org/10.1021/ci970429iopenalex-snapshot
RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
inferredcites →https://doi.org/10.1021/ct700301qopenalex-snapshot
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
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/jm0300429openalex-snapshot
Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
inferredcites →https://doi.org/10.1021/jm0407761openalex-snapshot
New COX-2/5-LOX Inhibitors: Apoptosis-Inducing Agents Potentially Useful in Prostate Cancer Chemotherapy
inferredcites →https://doi.org/10.1021/jm050468iopenalex-snapshot
Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors: Ranking, Voting, and Consensus Scoring
inferredcites →https://doi.org/10.1021/jm050870xopenalex-snapshot
Structural Insights into Human 5-Lipoxygenase Inhibition: Combined Ligand-Based and Target-Based Approach
inferredcites →https://doi.org/10.1021/jm060838iopenalex-snapshot
Automatic and Efficient Decomposition of Two-Dimensional Structures of Small Molecules for Fragment-Based High-Throughput Docking
inferredcites →https://doi.org/10.1021/jm061259gopenalex-snapshot
SHOP: Scaffold HOPping by GRID-Based Similarity Searches
inferredcites →https://doi.org/10.1021/jm100492zopenalex-snapshot
Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
inferredcites →https://doi.org/10.1021/jm8000373openalex-snapshot
Recent Developments in Fragment-Based Drug Discovery
inferredcites →https://doi.org/10.1021/jm901081gopenalex-snapshot
Selective Inhibitors of the Mutant B-Raf Pathway: Discovery of a Potent and Orally Bioavailable Aminoisoquinoline
inferredcites →https://doi.org/10.1021/ml100029kopenalex-snapshot
The Discovery of Setileuton, a Potent and Selective 5-Lipoxygenase Inhibitor
inferredcites →https://doi.org/10.1038/nrd2220openalex-snapshot
A decade of fragment-based drug design: strategic advances and lessons learned
inferredcites →https://doi.org/10.1056/nejmoa1002011openalex-snapshot
Inhibition of Mutated, Activated BRAF in Metastatic Melanoma
inferredcites →https://doi.org/10.1073/pnas.0711741105openalex-snapshot
Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
inferredcites →https://doi.org/10.1074/jbc.m005114200openalex-snapshot
Structural Basis for Lipoxygenase Specificity
inferredcites →https://doi.org/10.1084/jem.178.6.1935openalex-snapshot
5-lipoxygenase and 5-lipoxygenase-activating protein are localized in the nuclear envelope of activated human leukocytes.
inferredcites →https://doi.org/10.1089/pai.1997.11.171openalex-snapshot
Leukotriene Inhibition and Advances in the Treatment of Asthma: A Pharmacological Review
inferredcites →https://doi.org/10.1093/nar/gkm958openalex-snapshot
DrugBank: a knowledgebase for drugs, drug actions and drug targets
inferredcites →https://doi.org/10.1111/j.1432-1033.1995.0401h.xopenalex-snapshot
Mutations at the C-Terminal Isoleucine and Other Potential Iron Ligands of 5-Lipoxygenase
inferredcites →https://doi.org/10.2174/138620709789824718openalex-snapshot
Protein Structure Prediction in Structure-Based Ligand Design and Virtual Screening
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.2266openalex-snapshot
Latest developments in molecular docking: 2010–2011 in review
inferred← citeshttps://doi.org/10.1007/978-1-4939-2486-8_6openalex-snapshot
Protocol for Fragment Hopping
inferred← citeshttps://doi.org/10.1007/s10822-012-9558-xopenalex-snapshot
A reverse combination of structure-based and ligand-based strategies for virtual screening
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00011-4openalex-snapshot
Modern Tools and Techniques in Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.1016/j.bmc.2022.116879openalex-snapshot
Fragment hopping protocol for the design of small-molecule protein–protein interaction inhibitors
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2022.105526openalex-snapshot
Lead generation of cysteine based mesenchymal epithelial transition (c-Met) kinase inhibitors: Using structure-based scaffold hopping, 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.05.014openalex-snapshot
Design and synthesis of a second series of triazole-based compounds as potent dual mPGES-1 and 5-lipoxygenase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111874openalex-snapshot
Fragment hopping-based discovery of novel sulfinylacetamide-diarylpyrimidines (DAPYs) as HIV-1 nonnucleoside reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c01787openalex-snapshot
Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c03746openalex-snapshot
Integrating Medicinal Chemist Expertise with Deep Learning for Automated Molecular Optimization
inferred← citeshttps://doi.org/10.1021/ci300355popenalex-snapshot
In Silico Deconstruction of ATP-Competitive Inhibitors of Glycogen Synthase Kinase-3β
inferred← citeshttps://doi.org/10.3389/fphar.2018.00096openalex-snapshot
LeadOp+R: Structure-Based Lead Optimization With Synthetic Accessibility
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