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Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Surface-Initiated Polymerization for Amplification of Self-Assembled Monolayers Patterned by Microcontact Printing
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Glycosylated Natural Products
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The Elements of Statistical Learning
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A world-class option in AMINOPYRIDINES
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Natural Product Guided Compound Library Development
inferredcites →https://doi.org/10.2174/1389557033487601openalex-snapshot
Fragmental Methods in the Analysis of Biological Activities of Diverse Compound Sets
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Properties and Architecture of Drugs and Natural Products Revisited
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Cheminformatic Analysis of Natural Products and their Chemical Space
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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A minimalist fragment approach for the design of natural-product-like synthetic scaffolds
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Translation of innovative chemistry into screening libraries: an exemplar partnership from the European Lead Factory
inferred← citeshttps://doi.org/10.1016/j.drudis.2020.07.017openalex-snapshot
Fsp3: A new parameter for drug-likeness
inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.118780openalex-snapshot
Unlocking the potential of TNF: From biologic agents to small-molecule inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.118960openalex-snapshot
Natural PDE4 inhibitors from plants: A comprehensive review of discovery, structure-activity relationships, and clinical translation potential
inferred← citeshttps://doi.org/10.1016/j.heliyon.2023.e19454openalex-snapshot
Natural polymers as potential P-glycoprotein inhibitors: Pre-ADMET profile and computational analysis as a proof of concept to fight multidrug resistance in cancer
inferred← citeshttps://doi.org/10.1016/j.jare.2026.04.010openalex-snapshot
AnnoNet-TCMs: An annotation network-driven discovery of novel active compounds and mechanisms in traditional Chinese medicine
inferred← citeshttps://doi.org/10.1016/j.jece.2025.115946openalex-snapshot
Environmentally friendly PAEs alternatives with desired synthesizability by machine learning methods
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.04.007openalex-snapshot
Computational identification of bioactive natural products by structure activity relationship
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.10.015openalex-snapshot
Natural products used as a chemical library for protein–protein interaction targeted drug discovery
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.02.013openalex-snapshot
Exploring the novel heterocyclic derivatives as lead molecules for design and development of potent anticancer agents
inferred← citeshttps://doi.org/10.1016/j.jmgm.2022.108307openalex-snapshot
Comparative analysis of an anthraquinone and chalcone derivatives-based virtual combinatorial library. A cheminformatics “proof-of-concept” study
inferred← citeshttps://doi.org/10.1016/j.mencom.2021.01.040openalex-snapshot
Thiourea assisted recyclization of 1-(chloromethyl)dihydroisoquinolines: a convenient route to β-(o-thiazolylaryl)ethylamines
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132689openalex-snapshot
Evaluation of anticancer activity of N H/N-Me Aziridine derivatives as a potential poly (ADP-ribose) polymerase 1 inhibitor
inferred← citeshttps://doi.org/10.1016/j.patter.2024.101042openalex-snapshot
Multi-objective latent space optimization of generative molecular design models
inferred← citeshttps://doi.org/10.1016/j.pharmr.2025.100095openalex-snapshot
Computational drug design in the artificial intelligence era: A systematic review of molecular representations, generative architectures, and performance assessment
inferred← citeshttps://doi.org/10.1016/j.phytol.2008.09.001openalex-snapshot
Reappraising a decade old explanatory model for pharmacognosy
inferred← citeshttps://doi.org/10.1016/j.pscia.2024.100050openalex-snapshot
Natural product databases for drug discovery: Features and applications
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102029openalex-snapshot
Deciphering the role of flutamide, fluorouracil, and furomollugin based ionic liquids in potent anticancer agents: Quantum chemical, medicinal, molecular docking and MD simulation studies
inferred← citeshttps://doi.org/10.1016/j.semcdb.2018.07.019openalex-snapshot
Modulating transcription factor activity: Interfering with protein-protein interaction networks
inferred← citeshttps://doi.org/10.1016/j.tet.2022.133064openalex-snapshot
Synthesis of psychotropic alkaloids from Galbulimima
inferred← citeshttps://doi.org/10.1016/j.tet.2023.133553openalex-snapshot
Phenotypic profiling enables the targeted design of a novel pseudo-natural product class
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.07.003openalex-snapshot
In silico identification of natural product inhibitors of JAK2
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.014openalex-snapshot
Discovery of deoxyvasicinone derivatives as inhibitors of NEDD8-activating enzyme
inferred← citeshttps://doi.org/10.1016/j.ymeth.2023.01.004openalex-snapshot
Explore drug-like space with deep generative models
inferred← citeshttps://doi.org/10.1021/acs.accounts.6c00382openalex-snapshot
Synthetic Framework Evolution: A Scaffold-Centric Perspective on Iterative Chemical Space Expansion
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00728openalex-snapshot
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.est.1c04575openalex-snapshot
Aromaticity Index with Improved Estimation of Carboxyl Group Contribution for Biogeochemical Studies
inferred← citeshttps://doi.org/10.1021/acs.iecr.3c00722openalex-snapshot
Transfer Learning Approach to Develop Natural Molecules with Specific Flavor Requirements
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01096openalex-snapshot
Expanding Bioactive Fragment Space with the Generated Database GDB-13s
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01617openalex-snapshot
Chemical Multiverse and Diversity of Food Chemicals
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00116openalex-snapshot
The Purchasable Chemical Space: A Detailed Picture
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01677openalex-snapshot
kinCSM-RTK: Machine Learning-Based Screening of Receptor Tyrosine Kinase Inhibitors in Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01952openalex-snapshot
Natural Product-like Fragments Unlock Novel Chemotypes for a Kinase Target─Exploring Options beyond the Flatland
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02071openalex-snapshot
RLMolLM: Reinforcement Learning-Enhanced Language Model Framework for Inverse Molecular Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02412openalex-snapshot
MolVE: An Open-Source Web Platform for Visualizing and Evaluating AI-Designed Molecules to Aid in Prioritization
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00244openalex-snapshot
Data-Driven Derivation of an “Informer Compound Set” for Improved Selection of Active Compounds in High-Throughput Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00706openalex-snapshot
Shape-Based Generative Modeling for de Novo Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c00689openalex-snapshot
Spacial Score─A Comprehensive Topological Indicator for Small-Molecule Complexity
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c00537openalex-snapshot
Natural Product-Inspired Dopamine Receptor Ligands
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c00811openalex-snapshot
Occurrence of “Natural Selection” in Successful Small Molecule Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01257openalex-snapshot
RETRACTED: Artificial Intelligence in Natural Product Drug Discovery: Current Applications and Future Perspectives
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c00643openalex-snapshot
Pseudonatural Products for Chemical Biology and Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c01618openalex-snapshot
CLaSP: A Contrastive Learning-Guided Latent Scoring Platform for Comprehensive Drug-Likeness Evaluation
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c03171openalex-snapshot
What Happens in Successful Optimizations? A Survey of 2018–2024 Literature
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00197openalex-snapshot
Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c00345openalex-snapshot
The Selectivity Implications of Docking Libraries with Greater and Lesser Similarities to Bio-like Molecules
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00194openalex-snapshot
Design and Synthesis of Natural Product Inspired Libraries Based on the Three-Dimensional (3D) Cedrane Scaffold: Toward the Exploration of 3D Biological Space
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b01985openalex-snapshot
Structure-Based Macrocycle Design in Small-Molecule Drug Discovery and Simple Metrics To Identify Opportunities for Macrocyclization of Small-Molecule Ligands
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.2c00005openalex-snapshot
A Combined Bayesian and Similarity-Based Approach for Predicting E. coli Biofilm Inhibition by Phenolic Natural Compounds
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.4c00530openalex-snapshot
Chemoinformatic Characterization of NAPROC-13: A Database for Natural Product 13 C NMR Dereplication
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.4c00581openalex-snapshot
Natural Products Have Increased Rates of Clinical Trial Success throughout the Drug Development Process
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.5c00439openalex-snapshot
In Silico Design and Analysis of Cyanobacterial Pseudo Natural Products
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.8b01022openalex-snapshot
A Systematic Cheminformatics Analysis of Functional Groups Occurring in Natural Products
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.9b00634openalex-snapshot
From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design
inferred← citeshttps://doi.org/10.1021/acs.orglett.5c03061openalex-snapshot
Development of a Cationic Cascade Trailing into Piancatelli Rearrangement En Route to Skeletally Diverse Polycyclic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.orglett.5c03622openalex-snapshot
Regioselective Synthesis of Spiro- Ganoderma Meroterpenoid Motifs via Lewis Acid-Catalyzed Divergent Cycloadditions: [3 + 2] and Water Accelerated [5 + 2] Annulations
inferred← citeshttps://doi.org/10.1021/acscentsci.3c00800openalex-snapshot
A Sample-Centric and Knowledge-Driven Computational Framework for Natural Products Drug Discovery
inferred← citeshttps://doi.org/10.1021/acscentsci.3c01518openalex-snapshot
Natural Product Synthesis in the 21st Century: Beyond the Mountain Top
inferred← citeshttps://doi.org/10.1021/acscombsci.6b00004openalex-snapshot
A New Fluorinated Tyrosinase Inhibitor from a Chemically Engineered Essential Oil
inferred← citeshttps://doi.org/10.1021/acsomega.1c02841openalex-snapshot
Inhibition of Class A β-Lactamase (TEM-1) by Narrow Fractions of Humic Substances
inferred← citeshttps://doi.org/10.1021/acsomega.3c00156openalex-snapshot
IMPPAT 2.0: An Enhanced and Expanded Phytochemical Atlas of Indian Medicinal Plants
inferred← citeshttps://doi.org/10.1021/acsomega.6c04145openalex-snapshot
A Compound-Centric Framework for Mapping Plant Chemical Space through Structural Scaffolds and Bioactivity Evidence
inferred← citeshttps://doi.org/10.1021/acssynbio.9b00368openalex-snapshot
Engineering New Branches of the Kynurenine Pathway To Produce Oxo-(2-aminophenyl) and Quinoline Scaffolds in Yeast
inferred← citeshttps://doi.org/10.1021/ar100106nopenalex-snapshot
Chemically Engineered Extracts: Source of Bioactive Compounds
inferred← citeshttps://doi.org/10.1021/ci1002087openalex-snapshot
Natural Product-Like Virtual Libraries: Recursive Atom-Based Enumeration
inferred← citeshttps://doi.org/10.1021/ci1003015openalex-snapshot
Characterizing the Diversity and Biological Relevance of the MLPCN Assay Manifold and Screening Set
inferred← citeshttps://doi.org/10.1021/ci200472sopenalex-snapshot
Improving Classical Substructure-Based Virtual Screening to Handle Extrapolation Challenges
inferred← citeshttps://doi.org/10.1021/ci300487zopenalex-snapshot
How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted?
inferred← citeshttps://doi.org/10.1021/ci400432aopenalex-snapshot
Exploring the Biologically Relevant Chemical Space for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci900072gopenalex-snapshot
Searching Chemical Space with the Bayesian Idea Generator
inferred← citeshttps://doi.org/10.1021/ci900229copenalex-snapshot
Do Biologically Relevant Compounds Have More Chance To Be Drugs?
inferred← citeshttps://doi.org/10.1021/jacs.1c11270openalex-snapshot
Chemical Evolution of Natural Product Structure
inferred← citeshttps://doi.org/10.1021/jacs.8b11297openalex-snapshot
Natural Products in the “Marketplace”: Interfacing Synthesis and Biology
inferred← citeshttps://doi.org/10.1021/jacsau.2c00415openalex-snapshot
The Time and Place for Nature in Drug Discovery
inferred← citeshttps://doi.org/10.1021/jm300344vopenalex-snapshot
Lessons from Natural Products Chemistry Can Offer Novel Approaches for Synthetic Chemistry in Drug Discovery
inferred← citeshttps://doi.org/10.1021/jm3017317openalex-snapshot
Progress and Developments in Tau Aggregation Inhibitors for Alzheimer Disease
inferred← citeshttps://doi.org/10.1021/np100550topenalex-snapshot
Modern Natural Products Drug Discovery and Its Relevance to Biodiversity Conservation
inferred← citeshttps://doi.org/10.1021/np200803mopenalex-snapshot
Natural Products and Traditional Medicine: Turning on a Paradigm
inferred← citeshttps://doi.org/10.1021/np500856uopenalex-snapshot
Design and Synthesis of a Screening Library Using the Natural Product Scaffold 3-Chloro-4-hydroxyphenylacetic Acid
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