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Biologically Relevant Chemical Space Navigator: From Patent and Structure–Activity Relationship Analysis to Library Acquisition and Design
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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/cmdc.201000064openalex-snapshot
Computational Analysis of Multi‐target Structure–Activity Relationships to Derive Preference Orders for Chemical Modifications toward Target Selectivity
inferredcites →https://doi.org/10.1016/j.drudis.2009.04.003openalex-snapshot
Navigating structure–activity landscapes
inferredcites →https://doi.org/10.1016/j.drudis.2010.06.004openalex-snapshot
Data structures and computational tools for the extraction of SAR information from large compound sets
inferredcites →https://doi.org/10.1021/ci200618nopenalex-snapshot
Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks
inferredcites →https://doi.org/10.1021/ci200627vopenalex-snapshot
Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space
inferredcites →https://doi.org/10.1021/ci3001277openalex-snapshot
ZINC: A Free Tool to Discover Chemistry for Biology
inferredcites →https://doi.org/10.1021/ci3001293openalex-snapshot
Exploiting Structural Information in Patent Specifications for Key Compound Prediction
inferredcites →https://doi.org/10.1021/ci7002686openalex-snapshot
Predicting Key Example Compounds in Competitors' Patent Applications Using Structural Information Alone
inferredcites →https://doi.org/10.1021/ci9004767openalex-snapshot
Toward the Comprehensive Systematic Enumeration and Synthesis of Novel Kinase Inhibitors Based on a 4-Anilinoquinazoline Binding Mode
inferredcites →https://doi.org/10.1021/jm070845mopenalex-snapshot
SAR Maps: A New SAR Visualization Technique for Medicinal Chemists
inferredcites →https://doi.org/10.1021/jm100394yopenalex-snapshot
Discovery of a Potent, Selective, and Orally Bioavailable Pyridinyl-Pyrimidine Phthalazine Aurora Kinase Inhibitor
inferredcites →https://doi.org/10.1021/jm1004495openalex-snapshot
Scaffold Explorer: An Interactive Tool for Organizing and Mining Structure−Activity Data Spanning Multiple Chemotypes
inferredcites →https://doi.org/10.1021/jm100933wopenalex-snapshot
Activity Landscape Representations for Structure−Activity Relationship Analysis
inferredcites →https://doi.org/10.1021/jm200338aopenalex-snapshot
Systematic Enumeration of Heteroaromatic Ring Systems as Reagents for Use in Medicinal Chemistry
inferredcites →https://doi.org/10.1021/jm201362hopenalex-snapshot
Directed R-Group Combination Graph: A Methodology To Uncover Structure–Activity Relationship Patterns in a Series of Analogues
inferredcites →https://doi.org/10.1021/jm3004762openalex-snapshot
Introducing the LASSO Graph for Compound Data Set Representation and Structure–Activity Relationship Analysis
inferredcites →https://doi.org/10.1021/jm8016199openalex-snapshot
Novel Approach for Chemotype Hopping Based on Annotated Databases of Chemically Feasible Fragments and a Prospective Case Study: New Melanin Concentrating Hormone Antagonists
inferredcites →https://doi.org/10.1038/nchembio.180openalex-snapshot
Quantifying biogenic bias in screening libraries
inferredcites →https://doi.org/10.1038/nchembio.187openalex-snapshot
Interactive exploration of chemical space with Scaffold Hunter
inferredcites →https://doi.org/10.1158/0008-5472.can-10-3001openalex-snapshot
Preclinical Evaluation of AMG 900, a Novel Potent and Highly Selective Pan-Aurora Kinase Inhibitor with Activity in Taxane-Resistant Tumor Cell Lines
inferredcites →https://doi.org/10.1371/journal.pone.0045964openalex-snapshot
Fragment-Hopping-Based Discovery of a Novel Chemical Series of Proto-Oncogene PIM-1 Kinase Inhibitors
inferredcites →https://doi.org/10.4155/fmc.10.277openalex-snapshot
Computational Medicinal Chemistry in Fragment-Based Drug Discovery: What, How and When
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/minf.201300041openalex-snapshot
Progress in the Visualization and Mining of Chemical and Target Spaces
inferred← citeshttps://doi.org/10.1002/minf.201300087openalex-snapshot
Visual Analysis of Biological Activity Data with Scaffold Hunter
inferred← citeshttps://doi.org/10.1016/b978-0-12-800874-4.00021-0openalex-snapshot
Discovery and Development of Lead Compounds from Natural Sources Using Computational Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-824304-6.00001-8openalex-snapshot
Drug discovery: Standing on the shoulders of giants
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2014.06.001openalex-snapshot
The Interplay Between Molecular Modeling and Chemoinformatics to Characterize Protein–Ligand and Protein–Protein Interactions Landscapes for Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00162openalex-snapshot
Heterocyclic Regioisomer Enumeration (HREMS): A Cheminformatics Design Tool
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01746openalex-snapshot
Computational Exploration of Molecular Scaffolds in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01925openalex-snapshot
Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01926openalex-snapshot
Discovery of Reversible DNA Methyltransferase and Lysine Methyltransferase G9a Inhibitors with Antitumoral in Vivo Efficacy
inferred← citeshttps://doi.org/10.1021/acs.joc.8b01866openalex-snapshot
Temperature-Controlled Thiation of α-Cyano-β-Alkynyl Carbonyl Derivatives for De Novo Synthesis of 2-Aminothiophenes and Thieno[2,3-c]isothiazoles
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/jm501940yopenalex-snapshot
Design, Synthesis, and Biological Evaluation of Novel Matrix Metalloproteinase Inhibitors As Potent Antihemorrhagic Agents: From Hit Identification to an Optimized Lead
inferred← citeshttps://doi.org/10.1039/d4qo02362eopenalex-snapshot
Enantioselective modular synthesis of α-aryl-α-heteroaryl aminonitriles with parts per million organocatalyst loading: mechanistic investigation for stereochemical origins
inferred← citeshttps://doi.org/10.1080/07391102.2023.2180667openalex-snapshot
Exploring quantum computational, molecular docking, and molecular dynamics simulation with MMGBSA studies of ethyl-2-amino-4-methyl thiophene-3-carboxylate
inferred← citeshttps://doi.org/10.1124/jpet.116.234948openalex-snapshot
Two Affinity Sites of the Cannabinoid Subtype 2 Receptor Identified by a Novel Homogeneous Binding Assay
inferred← citeshttps://doi.org/10.1517/17460441.2015.1060216openalex-snapshot
Progress in visual representations of chemical space
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