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Novel Approach for Chemotype Hopping Based on Annotated Databases of Chemically Feasible Fragments and a Prospective Case Study: New Melanin Concentrating Hormone Antagonists
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large‐Scale Survey on the Retrieval of Protein‐Bound Ligand Conformations.
inferredcites →https://doi.org/10.1002/cmdc.200800178openalex-snapshot
On the Art of Compiling and Using 'Drug‐Like' Chemical Fragment Spaces
inferredcites →https://doi.org/10.1002/ddr.20029openalex-snapshot
Melanin‐concentrating hormone receptor 1 antagonists for the treatment of depression and anxiety
inferredcites →https://doi.org/10.1002/qsar.200290001openalex-snapshot
Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries
inferredcites →https://doi.org/10.1002/qsar.200610091openalex-snapshot
Scaffold‐Hopping: How Far Can You Jump?
inferredcites →https://doi.org/10.1007/bf00124349openalex-snapshot
CAVEAT: A program to facilitate the design of organic molecules
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Variable selection and model validation of 2D and 3D molecular descriptors>
inferredcites →https://doi.org/10.1007/s10822-005-9019-xopenalex-snapshot
Molecular shape and electrostatics in the encoding of relevant chemical information
inferredcites →https://doi.org/10.1016/j.bmcl.2006.05.075openalex-snapshot
Substituted chromones and quinolones as potent melanin-concentrating hormone receptor 1 antagonists
inferredcites →https://doi.org/10.1016/j.bmcl.2006.07.008openalex-snapshot
The discovery and optimization of pyrimidinone-containing MCH R1 antagonists
inferredcites →https://doi.org/10.1016/j.bmcl.2006.10.052openalex-snapshot
Aminomethyl tetrahydronaphthalene ketopiperazine MCH-R1 antagonists—Increasing selectivity over hERG
inferredcites →https://doi.org/10.1016/j.bmcl.2007.04.012openalex-snapshot
Design and synthesis of novel hydantoin-containing melanin-concentrating hormone receptor antagonists
inferredcites →https://doi.org/10.1016/j.drudis.2007.08.010openalex-snapshot
MCH-R1 antagonists: what is keeping most research programs away from the clinic?
inferredcites →https://doi.org/10.1016/j.ejphar.2005.01.042openalex-snapshot
Differential effects of human ether-a-go-go-related gene (HERG) blocking agents on QT duration variability in conscious dogs
inferredcites →https://doi.org/10.1016/j.tetlet.2006.11.120openalex-snapshot
Microwave assisted synthesis of isothiazolo-, thiazolo-, imidazo-, and pyrimido-pyrimidinones as novel MCH1R antagonists
inferredcites →https://doi.org/10.1016/s0008-6363(00)00119-xopenalex-snapshot
The potential for QT prolongation and pro-arrhythmia by non-anti-arrhythmic drugs: Clinical and regulatory implications Report on a Policy Conference of the European Society of Cardiology
inferredcites →https://doi.org/10.1016/s0014-2999(02)01314-6openalex-snapshot
T-226296: a novel, orally active and selective melanin-concentrating hormone receptor antagonist
inferredcites →https://doi.org/10.1016/s0014-2999(03)02146-0openalex-snapshot
Chronic MCH-1 receptor modulation alters appetite, body weight and adiposity in rats
inferredcites →https://doi.org/10.1016/s1093-3263(02)00204-8openalex-snapshot
Assessing the performance of OMEGA with respect to retrieving bioactive conformations
inferredcites →https://doi.org/10.1021/ci0500177openalex-snapshot
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
inferredcites →https://doi.org/10.1021/ci060084gopenalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
inferredcites →https://doi.org/10.1021/ci600219nopenalex-snapshot
A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition
inferredcites →https://doi.org/10.1021/ci600549qopenalex-snapshot
Selection of Molecules Based on Shape and Electrostatic Similarity: Proof of Concept of “Electroforms”
inferredcites →https://doi.org/10.1021/ci800051hopenalex-snapshot
Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models
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/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
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/jm051263copenalex-snapshot
A Thienopyridazinone-Based Melanin-Concentrating Hormone Receptor 1 Antagonist with Potent in Vivo Anorectic Properties
inferredcites →https://doi.org/10.1021/jm061259gopenalex-snapshot
SHOP: Scaffold HOPping by GRID-Based Similarity Searches
inferredcites →https://doi.org/10.1021/jo701894vopenalex-snapshot
Stereoselective Synthesis of a MCHr1 Antagonist
inferredcites →https://doi.org/10.1023/a:1015930826903openalex-snapshot
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
inferredcites →https://doi.org/10.1038/22313openalex-snapshot
Melanin-concentrating hormone is the cognate ligand for the orphan G-protein-coupled receptor SLC-1
inferredcites →https://doi.org/10.1038/22321openalex-snapshot
Molecular characterization of the melanin-concentrating-hormone receptor
inferredcites →https://doi.org/10.1038/35007534openalex-snapshot
Central nervous system control of food intake
inferredcites →https://doi.org/10.1038/nm741openalex-snapshot
Antidepressant, anxiolytic and anorectic effects of a melanin-concentrating hormone-1 receptor antagonist
inferredcites →https://doi.org/10.1046/j.1365-2125.2002.01627.xopenalex-snapshot
The significance of QT interval in drug development
inferredcites →https://doi.org/10.1073/pnas.121170598openalex-snapshot
Identification and characterization of a second melanin-concentrating hormone receptor, MCH-2R
inferredcites →https://doi.org/10.1124/jpet.104.081711openalex-snapshot
Anxiolytic- and Antidepressant-Like Profile of ATC0065 and ATC0175: Nonpeptidic and Orally Active Melanin-Concentrating Hormone Receptor 1 Antagonists
inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot
Molecular Recognition and Docking Algorithms
inferredcites →https://doi.org/10.1254/jphs.fpe0040101openalex-snapshot
Validation of a [3H]Astemizole Binding Assay in HEK293 Cells Expressing HERG K+ Channels
inferredcites →https://doi.org/10.1517/17460441.2.10.1301openalex-snapshot
Discovery and development of melanin-concentrating hormone receptor 1 antagonists for the treatment of obesity
inferredcites →https://doi.org/10.2174/138620707783220383openalex-snapshot
Applications of the Combination of Microwave and Parallel Synthesis in Medicinal Chemistry
inferredcites →https://doi.org/10.2174/138955706778742768openalex-snapshot
On Scaffolds and Hopping in Medicinal Chemistry
inferredcites →https://doi.org/10.2174/138955707780363846openalex-snapshot
Microwave Assisted Medicinal Chemistry
inferredcites →https://doi.org/10.2174/156802607782194743openalex-snapshot
Biphenyl Amides and Isosteres as MCH R1 Antagonists
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Selected Applications of Pd‐ and Cu‐Catalyzed Carbon–Heteroatom Cross‐Coupling Reactions in the Pharmaceutical Industry
inferred← citeshttps://doi.org/10.1002/9783527677016.ch6openalex-snapshot
Hit and Lead Identification from Fragments
inferred← citeshttps://doi.org/10.1016/b978-0-443-18611-0.00008-5openalex-snapshot
Computational methods for scaffold hopping
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.11.008openalex-snapshot
Scaffold hopping from pyridones to imidazo[1,2-a]pyridines. New positive allosteric modulators of metabotropic glutamate 2 receptor
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.12.130openalex-snapshot
Hit to lead evaluation of 1,2,3-triazolo[4,5-b]pyridines as PIM kinase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.09.045openalex-snapshot
Discovery of new non-steroidal FXR ligands via a virtual screening workflow based on Phase shape and induced fit docking
inferred← citeshttps://doi.org/10.1016/j.heliyon.2020.e03378openalex-snapshot
Discovery of sulfone-resistant dihydropteroate synthase (DHPS) as a target enzyme for kaempferol, a natural flavanoid
inferred← citeshttps://doi.org/10.1016/s0065-7743(10)45025-3openalex-snapshot
Compound Collection Enhancement and Paradigms for High-Throughput Screening — an Update
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01225openalex-snapshot
ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity Scoring
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01437openalex-snapshot
Recent Advances in Scaffold Hopping
inferred← citeshttps://doi.org/10.1021/acschemneuro.6b00370openalex-snapshot
Impact of Scaffold Exploration on Novel Dual-Acting Histone Deacetylases and Phosphodiesterase 5 Inhibitors for the Treatment of Alzheimer’s Disease
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.7b00118openalex-snapshot
Systematic Data Mining Reveals Synergistic H3R/MCHR1 Ligands
inferred← citeshttps://doi.org/10.1021/cc100128wopenalex-snapshot
Comprehensive Survey of Chemical Libraries for Drug Discovery and Chemical Biology: 2009
inferred← citeshttps://doi.org/10.1021/ci200060sopenalex-snapshot
SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci2002704openalex-snapshot
Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
inferred← citeshttps://doi.org/10.1021/ci200627vopenalex-snapshot
Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space
inferred← citeshttps://doi.org/10.1021/ci3004539openalex-snapshot
Biologically Relevant Chemical Space Navigator: From Patent and Structure–Activity Relationship Analysis to Library Acquisition and Design
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De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary Approach
inferred← citeshttps://doi.org/10.1021/ci500542eopenalex-snapshot
Novel Scaffold Fingerprint (SFP): Applications in Scaffold Hopping and Scaffold-Based Selection of Diverse Compounds
inferred← citeshttps://doi.org/10.1021/jm1005513openalex-snapshot
Discovery of Mitogen-Activated Protein Kinase-Interacting Kinase 1 Inhibitors by a Comprehensive Fragment-Oriented Virtual Screening Approach
inferred← citeshttps://doi.org/10.1093/nar/gkw320openalex-snapshot
USR-VS: a web server for large-scale prospective virtual screening using ultrafast shape recognition techniques
inferred← citeshttps://doi.org/10.1371/journal.pone.0045964openalex-snapshot
Fragment-Hopping-Based Discovery of a Novel Chemical Series of Proto-Oncogene PIM-1 Kinase Inhibitors
inferred← citeshttps://doi.org/10.15388/20-infor424openalex-snapshot
Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology
inferred← citeshttps://doi.org/10.3109/10799893.2013.789912openalex-snapshot
Shape and pharmacophore-based virtual screening to identify potential cytochrome P450 sterol 14α-demethylase inhibitors
inferred← citeshttps://doi.org/10.4155/fmc.09.144openalex-snapshot
Recent Applications of Microwave Irradiation to Medicinal Chemistry
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Modeling Approaches for Ligand-Based 3D Similarity
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Computational Medicinal Chemistry in Fragment-Based Drug Discovery: What, How and When
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Microwave-assisted medicinal chemistry: examples from a pharmaceutical company
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