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Chemical Fragment Spaces for de novo Design
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What this work says
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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Cascade Reactions in Quantitative Solid-State Syntheses
inferredcites →https://doi.org/10.1016/s0960-894x(02)00169-5openalex-snapshot
Scaffold hopping and optimization towards libraries of glycogen synthase kinase-3 inhibitors
inferredcites →https://doi.org/10.1016/s1359-6446(04)02939-3openalex-snapshot
Novel technologies for virtual screening
inferredcites →https://doi.org/10.1021/ci010381fopenalex-snapshot
Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm
inferredcites →https://doi.org/10.1021/ci050011hopenalex-snapshot
Database Clustering with a Combination of Fingerprint and Maximum Common Substructure Methods
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/ci9803381openalex-snapshot
Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets
inferredcites →https://doi.org/10.1021/jm00064a003openalex-snapshot
GroupBuild: a fragment-based method for de novo drug design
inferredcites →https://doi.org/10.1021/jm040213popenalex-snapshot
A Robust Clustering Method for Chemical Structures
inferredcites →https://doi.org/10.1021/jm950792lopenalex-snapshot
CONCERTS: Dynamic Connection of Fragments as an Approach to de Novo Ligand Design
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1023/a:1008184403558openalex-snapshot
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
inferredcites →https://doi.org/10.1023/a:1011144622059openalex-snapshot
Similarity searching in large combinatorial chemistry spaces
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Fragment‐based drug discovery—the importance of high‐quality molecule libraries
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Virtual Screening of Chemical Space: From Generic Compound Collections to Tailored Screening Libraries
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Coping with Combinatorial Space in Molecular Design
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Chemical Fragment Spaces for de novo Design.
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On the Art of Compiling and Using 'Drug‐Like' Chemical Fragment Spaces
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Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
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Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native Protein‐ligand Complexes
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Fragment-Based Approaches and Computer-Aided Drug Discovery
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Computational Fragment-Based Drug Design
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Small-Molecule Inhibitors of IL-2/IL-2R: Lessons Learned and Applied
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Machine Learning and Computational Chemistry for the Endocannabinoid System
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Adaptive Combinatorial Design of Focused Compound Libraries
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Balanced Multi-process Parallel Algorithm for Chemical Compound Inference with Given Path Frequencies
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Constant Time Generation of Biconnected Rooted Plane Graphs
inferred← citeshttps://doi.org/10.1007/978-3-642-17461-2_28openalex-snapshot
Listing Triconnected Rooted Plane Graphs
inferred← citeshttps://doi.org/10.1007/s00894-008-0302-3openalex-snapshot
ParaFrag—an approach for surface-based similarity comparison of molecular fragments
inferred← citeshttps://doi.org/10.1007/s10822-007-9157-4openalex-snapshot
The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA
inferred← citeshttps://doi.org/10.1007/s10822-011-9473-6openalex-snapshot
De novo design by pharmacophore-based searches in fragment spaces
inferred← citeshttps://doi.org/10.1007/s11030-015-9592-4openalex-snapshot
Fragment virtual screening based on Bayesian categorization for discovering novel VEGFR-2 scaffolds
inferred← citeshttps://doi.org/10.1007/s11467-024-1394-7openalex-snapshot
Deep learning in two-dimensional materials: Characterization, prediction, and design
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00689openalex-snapshot
PyMolGen: Database-Driven Molecular Generation of Drug-Like Compounds
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01425openalex-snapshot
Chemically Interpretable Explanations for Molecular Property Prediction via Fragment-Level Shapley Values
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00285openalex-snapshot
PADFrag: A Database Built for the Exploration of Bioactive Fragment Space for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci200014gopenalex-snapshot
Improving Similarity-Driven Library Design: Customized Matching and Regioselective Feature Trees
inferred← citeshttps://doi.org/10.1021/ci4007497openalex-snapshot
Automated Design of Realistic Organometallic Molecules from Fragments
inferred← citeshttps://doi.org/10.1021/ci700385aopenalex-snapshot
Enumerating Treelike Chemical Graphs with Given Path Frequency
inferred← citeshttps://doi.org/10.1021/ci800229qopenalex-snapshot
Ligand-Target Interaction-Based Weighting of Substructures for Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci900287popenalex-snapshot
LoFT: Similarity-Driven Multiobjective Focused Library Design
inferred← citeshttps://doi.org/10.1021/ci900447zopenalex-snapshot
Branch-and-Bound Algorithms for Enumerating Treelike Chemical Graphs with Given Path Frequency Using Detachment-Cut
inferred← citeshttps://doi.org/10.1021/jm0707727openalex-snapshot
Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces
inferred← citeshttps://doi.org/10.1021/jm500155bopenalex-snapshot
Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization
inferred← citeshttps://doi.org/10.1021/jm701314uopenalex-snapshot
“Virtual Fragment Linking”: An Approach To Identify Potent Binders from Low Affinity Fragment Hits
inferred← citeshttps://doi.org/10.1021/jm901696wopenalex-snapshot
Chemical Fragments that Hydrogen Bond to Asp, Glu, Arg, and His Side Chains in Protein Binding Sites
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Deep-learning-based inverse design model for intelligent discovery of organic molecules
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Testing the limits of SMILES-based de novo molecular generation with curriculum and deep reinforcement learning
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Fragment-based De Novo Design of Drug-like Molecules
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Computer-aided drug design 2005–2007
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Graph convolutional networks for computational drug development and discovery
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Testing the Limits of SMILES-based De Novo Molecular Generation with Curriculum and Deep Reinforcement Learning
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Resource Cut, a New Bounding Procedure to Algorithms for Enumerating Tree-Like Chemical Graphs
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Docking, virtual high throughput screening and in silico fragment‐based drug design
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Enumerating Chemical Mono-Block 3-Augmented Trees with Two Junctions
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Enumerating tree-like chemical graphs with given upper and lower bounds on path frequencies
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Basic primitives for molecular diagram sketching
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Efficient enumeration of monocyclic chemical graphs with given path frequencies
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Enumeration method for tree-like chemical compounds with benzene rings and naphthalene rings by breadth-first search order
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Multi-objective de novo drug design with conditional graph generative model
inferred← citeshttps://doi.org/10.1186/s13321-021-00498-zopenalex-snapshot
Diversity oriented Deep Reinforcement Learning for targeted molecule generation
inferred← citeshttps://doi.org/10.1248/cpb.c19-00625openalex-snapshot
Strategies for Design of Molecular Structures with a Desired Pharmacophore Using Deep Reinforcement Learning
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De novodesign: balancing novelty and confined chemical space
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The quest for novel chemical matter and the contribution of computer-aidedde novodesign
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Generation of Symmetric and Asymmetric Biconnected Rooted Outerplanar Graphs
inferred← citeshttps://doi.org/10.2174/156802610790232305openalex-snapshot
Computational Approaches for Fragment-Based and De Novo Design
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Computational Tools for In Silico Fragment-Based Drug Design
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Computational Medicinal Chemistry in Fragment-Based Drug Discovery: What, How and When
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Learning to Predict Combinatorial Structures
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Multi-Objective De Novo Drug Design with Conditional Graph Generative Model
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Enumerating Chemical Graphs with Mono-block 2-Augmented Tree Structure from Given Upper and Lower Bounds on Path Frequencies
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Enumerating Chemical Graphs with Two Disjoint Cycles Satisfying Given Path Frequency Specifications
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Additional file 1 of Diversity oriented Deep Reinforcement Learning for targeted molecule generation
inferred← citeshttps://doi.org/10.64898/2026.03.26.714527openalex-snapshot
Evolutionary exploration of drug-like chemical space utilizing generative AI and virtual screening
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