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Novel Scaffold Fingerprint (SFP): Applications in Scaffold Hopping and Scaffold-Based Selection of Diverse Compounds
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Outgoing claims: the papers this work cites, builds on, or argues with.
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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Chemoinformatics in Drug Discovery
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Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure
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Database of bioactive ring systems with calculated properties and its use in bioisosteric design and scaffold hopping
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Comparison of different heterocyclic scaffolds as substrate analog PDE5 inhibitors
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The discovery and optimization of pyrimidinone-containing MCH R1 antagonists
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Pyrazolopyridine inhibitors of B-RafV600E. Part 2: Structure–activity relationships
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Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, Part I: Transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors
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Classification of scaffold-hopping approaches
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Selection of heterocycles for drug design
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Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens
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Exploring Chemical Rings in a Simple Topological-Descriptor Space
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Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs
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A ring-based chemical structural query system: use of a novel ring-complexity heuristic
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Analysis of Large Screening Data Sets via Adaptively Grown Phylogenetic-Like Trees
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Using Molecular Equivalence Numbers To Visually Explore Structural Features that Distinguish Chemical Libraries
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The Quest for Bioisosteric Replacements
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Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
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Molecular Topology Analysis of the Differences between Drugs, Clinical Candidate Compounds, and Bioactive Molecules
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Scaffold Diversity of Exemplified Medicinal Chemistry Space
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Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space
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Exploring Aromatic Chemical Space with NEAT: Novel and Electronically Equivalent Aromatic Template
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ZINC: A Free Tool to Discover Chemistry for Biology
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Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures
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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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Scaffold Hopping by Fragment Replacement
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Intuitive Ordering of Scaffolds and Scaffold Similarity Searching Using Scaffold Keys
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Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings
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Scaffold Topologies. 2. Analysis of Chemical Databases
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Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
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Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds
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Comparison of Shape-Matching and Docking as Virtual Screening Tools
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Discovery of Mitogen-Activated Protein Kinase-Interacting Kinase 1 Inhibitors by a Comprehensive Fragment-Oriented Virtual Screening Approach
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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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Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
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Through the “Gatekeeper Door”: Exploiting the Active Kinase Conformation
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The Properties of Known Drugs. 1. Molecular Frameworks
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Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma
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Natural-product-derived fragments for fragment-based ligand discovery
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Scaffold composition and biological relevance of screening libraries
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DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
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“Plate Cherry Picking”: A Novel Semi-Sequential Screening Paradigm for Cheaper, Faster, Information-Rich Compound Selection
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TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico
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Fragment-Hopping-Based Discovery of a Novel Chemical Series of Proto-Oncogene PIM-1 Kinase Inhibitors
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Recent progress in the discovery of melanin-concentrating hormone 1-receptor antagonists
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Retinoic acid-related orphan receptors α and γ: key regulators of lipid/glucose metabolism, inflammation, and insulin sensitivity
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Gerüstdiversitätsbasierte Synthese und ihre Anwendung bei der Sonden‐ und Wirkstoffsuche
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Identification of multi-target anti-cancer agents from TCM formula by in silico prediction and in vitro validation
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Exploring Topological Pharmacophore Graphs for Scaffold Hopping
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Sparse Topological Pharmacophore Graphs for Interpretable Scaffold Hopping
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Exploration of SARS-CoV-2 3CLpro Inhibitors by Virtual Screening Methods, FRET Detection, and CPE Assay
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Heterocyclic Regioisomer Enumeration (HREMS): A Cheminformatics Design Tool
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Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study
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ADMETopt: A Web Server for ADMET Optimization in Drug Design via Scaffold Hopping
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Computational Exploration of Molecular Scaffolds in Medicinal Chemistry
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Accurate Prediction of Core-Hopping Transformations Using Molecular Dynamics-Derived Conformational Ensembles: Application to the Discovery of Novel P2X3 Antagonists
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Recent Advances in Scaffold Hopping
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Impact of Scaffold Exploration on Novel Dual-Acting Histone Deacetylases and Phosphodiesterase 5 Inhibitors for the Treatment of Alzheimer’s Disease
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Derivatization Design of Synthetically Accessible Space for Optimization: In Silico Synthesis vs Deep Generative Design
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Identification of drug–target interaction from interactome network with ‘guilt-by-association’ principle and topology features
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admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties
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Deep scaffold hopping with multimodal transformer neural networks
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Assessment of Phytochemicals in Thymus vulgaris for anti-inflammatory activities against rheumatoid- In Silico Approach
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Deep Scaffold Hopping with Multi-modal Transformer Neural Networks
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Computational Scaffold Hopping: Cornerstone for the Future of Drug Design?
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A Node Embedding Framework for Integration of Similarity-based Drug Combination Prediction
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Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery
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