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Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Reviews in Computational Chemistry
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Combinatorial Synthesis of Small Organic Molecules
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Diversity of calcium antagonists
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A widely applicable set of descriptors
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High-diversity combinatorial libraries
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Comprehensive Survey of Combinatorial Library Synthesis: 2000
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Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
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Conformationally defined analogs of prolylamides. trans-Prolyl peptidomimetics
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Comprehensive survey of combinatorial libraries with undisclosed biological activity: 1992–1997
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inferred← citeshttps://doi.org/10.1002/ejoc.201800962openalex-snapshot
Nitrogen‐Bridged, Natural Product Like Octahydrobenzofurans and Octahydroindoles: Scope and Mechanism of Bridge‐Forming Reductive Amination via Caged Heteroadamantanes
inferred← citeshttps://doi.org/10.1002/ejoc.201900703openalex-snapshot
Copper‐Catalyzed A3‐Coupling for the Diversity‐Oriented Synthesis of Proline‐Derived Alkynyl‐Substituted Peptidomimetic Scaffolds
inferred← citeshttps://doi.org/10.1002/ejoc.202100857openalex-snapshot
Emerging Building Blocks for Medicinal Chemistry: Recent Synthetic Advances
inferred← citeshttps://doi.org/10.1002/ejoc.202200575openalex-snapshot
Diversity‐Oriented Synthesis and Chemoinformatics: A Fruitful Synergy towards Better Chemical Libraries
inferred← citeshttps://doi.org/10.1002/ejoc.202400295openalex-snapshot
Directed Arylation of 7‐Oxabicyclo[2.2.1]heptane to Prepare 3D Fragments
inferred← citeshttps://doi.org/10.1002/ejoc.70606openalex-snapshot
Catalytic Double Hydrosilylation and Hydroboration of Pyridines and Quinolines
inferred← citeshttps://doi.org/10.1002/hlca.202500155openalex-snapshot
Pseudo‐Natural Products Inspired by Aspidospermidine‐, Strychnos‐, and Koumine Monoterpene Indole Alkaloids Reveal Pyrimidine Biosynthesis Inhibitors
inferred← citeshttps://doi.org/10.1002/jcc.26441openalex-snapshot
De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network
inferred← citeshttps://doi.org/10.1002/jhet.3191openalex-snapshot
Diversity‐oriented One‐pot Synthesis of Novel Imidazo[4′,5′:4,5]benzo[e][1,4]thiazepinones and Benzo[d]imidazolyl Thiazolidinones throughpTSA Promoted Cyclization and Evaluation of Antimicrobial and Anti‐inflammatory Activities
inferred← citeshttps://doi.org/10.1002/minf.201100034openalex-snapshot
Bioactive Molecules: Perfectly Shaped for Their Target?
inferred← citeshttps://doi.org/10.1002/minf.201900016openalex-snapshot
PubChem and ChEMBL beyond Lipinski
inferred← citeshttps://doi.org/10.1002/minf.202300256openalex-snapshot
In silico construction of a focused fragment library facilitating exploration of chemical space**
inferred← citeshttps://doi.org/10.1002/minf.202400186openalex-snapshot
Navigating a 1E+60 Chemical Space of Peptide/Peptoid Oligomers
inferred← citeshttps://doi.org/10.1002/minf.70015openalex-snapshot
Structure–Activity Relationships and Design of Focused Libraries Tailored for Staphylococcus Aureus Inhibition
inferred← citeshttps://doi.org/10.1007/164_2015_25openalex-snapshot
High-Throughput Synthesis of Diverse Compound Collections for Lead Discovery and Optimization
inferred← citeshttps://doi.org/10.1007/7355_2021_110openalex-snapshot
Flow Chemistry in Drug Discovery: Challenges and Opportunities
inferred← citeshttps://doi.org/10.1007/978-1-61779-349-3_2openalex-snapshot
Exploring Chemical Space: Recent Advances in Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-030-14632-0_5openalex-snapshot
Cheminformatic Analysis of Natural Product Fragments
inferred← citeshttps://doi.org/10.1007/s00044-014-1293-5openalex-snapshot
Design, synthesis, and biological evaluation of quinazoline derivatives as α-glucosidase inhibitors
inferred← citeshttps://doi.org/10.1007/s00253-025-13486-2openalex-snapshot
Bioreduction of N-(3-oxobutyl)heterocycles with flexible ring by yeast whole-cell biocatalysts
inferred← citeshttps://doi.org/10.1007/s10822-013-9659-1openalex-snapshot
Protein pocket and ligand shape comparison and its application in virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-016-9991-3openalex-snapshot
Computer-aided drug discovery research at a global contract research organization
inferred← citeshttps://doi.org/10.1007/s10822-022-00493-yopenalex-snapshot
DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffolds
inferred← citeshttps://doi.org/10.1007/s10822-025-00679-0openalex-snapshot
3d electron cloud descriptors for enhanced QSAR modeling of anti-colorectal cancer compounds
inferred← citeshttps://doi.org/10.1007/s10910-013-0165-4openalex-snapshot
Particle coordinates and discrete molecular description: a geometric point of view on a twofold dimensionality environment
inferred← citeshttps://doi.org/10.1007/s11030-017-9781-4openalex-snapshot
Cheminformatic characterization of natural products from Panama
inferred← citeshttps://doi.org/10.1007/s11030-025-11410-4openalex-snapshot
Generating multimillion chemical space based on the Ugi four-center three-component reaction with oxocarboxylic acids
inferred← citeshttps://doi.org/10.1007/s11224-022-01889-0openalex-snapshot
Synthesis and inverse virtual screening of new bi-cyclic structures towards cancer-relevant cellular targets
inferred← citeshttps://doi.org/10.1007/s11356-017-0437-9openalex-snapshot
Identification of potential aryl hydrocarbon receptor ligands by virtual screening of industrial chemicals
inferred← citeshttps://doi.org/10.1007/s43153-023-00332-zopenalex-snapshot
In silico prediction of the inhibition of new molecules on SARS-CoV-2 3CL protease by using QSAR: PSOSVR approach
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/b978-0-12-818349-6.00001-7openalex-snapshot
Synthetic approaches toward small molecule libraries
inferred← citeshttps://doi.org/10.1016/b978-0-12-818349-6.00003-0openalex-snapshot
Chemoinformatics approaches to assess chemical diversity and complexity of small molecules
inferred← citeshttps://doi.org/10.1016/b978-0-443-15628-1.00003-9openalex-snapshot
Recent progress in the construction of sp3-rich compound libraries with natural product-like properties
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00045-5openalex-snapshot
Large chemical spaces—Modeling and searching of large chemical spaces
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/10.1016/bs.armc.2023.10.001openalex-snapshot
Chemical evolution of natural product structure for drug discovery
inferred← citeshttps://doi.org/10.1016/bs.mie.2018.09.018openalex-snapshot
Design of a Fragment-Screening Library
inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
Comprehensive Medicinal Chemistry III
inferred← citeshttps://doi.org/10.1016/j.ailsci.2025.100143openalex-snapshot
MegaEye: Applying multiple machine learning approaches to identify oral compounds with ocular bioactivity
inferred← citeshttps://doi.org/10.1016/j.bmc.2014.12.021openalex-snapshot
MCR synthesis of a tetracyclic tetrazole scaffold
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.04.005openalex-snapshot
Lead-oriented synthesis: Investigation of organolithium-mediated routes to 3-D scaffolds and 3-D shape analysis of a virtual lead-like library
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.02.060openalex-snapshot
A novel complexity-to-diversity strategy for the diversity-oriented synthesis of structurally diverse and complex macrocycles from quinine
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.11.016openalex-snapshot
QSAR of 1,4-benzoxazin-3-one antimicrobials and their drug design perspectives
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.04.010openalex-snapshot
Evidence for ligandable sites in structured RNA throughout the Protein Data Bank
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.115192openalex-snapshot
Diversity & tractability revisited in collaborative small molecule phenotypic screening library design
inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116387openalex-snapshot
Design and construction of a stereochemically diverse piperazine-based DNA-encoded chemical library
inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116561openalex-snapshot
Synthesis of sp3-rich chiral bicyclo[3.3.1]nonanes for chemical space expansion and study of biological activities
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.03.082openalex-snapshot
Classifying shape coverage in fragment libraries using a fingerprinting approach
inferred← citeshttps://doi.org/10.1016/j.cbpa.2004.04.017openalex-snapshot
Integrating cheminformatic analysis in combinatorial chemistry
inferred← citeshttps://doi.org/10.1016/j.cbpa.2010.03.003openalex-snapshot
Recent advances in multicomponent reactions for diversity-oriented synthesis
inferred← citeshttps://doi.org/10.1016/j.cbpa.2010.03.017openalex-snapshot
Cheminformatics approaches to analyze diversity in compound screening libraries
inferred← citeshttps://doi.org/10.1016/j.cbpa.2010.03.024openalex-snapshot
Enhancements of screening collections to address areas of unmet medical need: an industry perspective
inferred← citeshttps://doi.org/10.1016/j.cclet.2024.109574openalex-snapshot
Asymmetric macrocyclization enabled by Rh(III)-catalyzed C H activation: Enantioenriched macrocyclic inhibitor of Zika virus infection
inferred← citeshttps://doi.org/10.1016/j.cdc.2026.101252openalex-snapshot
Comprehensive compilation and curation of CO2 solubility in 438 distinct ionic liquids: Expanding the chemical space
inferred← citeshttps://doi.org/10.1016/j.cej.2026.181677openalex-snapshot
Interpretable Tg prediction for polyurethane elastomers under restricted-distribution conditions
inferred← citeshttps://doi.org/10.1016/j.chembiol.2014.08.013openalex-snapshot
Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates
inferred← citeshttps://doi.org/10.1016/j.chembiol.2018.11.014openalex-snapshot
The Pseudo Natural Product Myokinasib Is a Myosin Light Chain Kinase 1 Inhibitor with Unprecedented Chemotype
inferred← citeshttps://doi.org/10.1016/j.chempr.2022.10.019openalex-snapshot
Multicomponent coupling and macrocyclization enabled by Rh(III)-catalyzed dual C–H activation: Macrocyclic oxime inhibitor of influenza H1N1
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2023.107283openalex-snapshot
D3CARP: a comprehensive platform with multiple-conformation based docking, ligand similarity search and deep learning approaches for target prediction and virtual screening
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2023.108525openalex-snapshot
Automated characterization and monitoring of material shape using Riemannian geometry
inferred← citeshttps://doi.org/10.1016/j.ddtec.2013.08.002openalex-snapshot
De-peptidising protein–protein interactions – big jobs for small molecules
inferred← citeshttps://doi.org/10.1016/j.ddtec.2021.05.001openalex-snapshot
Escape from planarity in fragment-based drug discovery: A physicochemical and 3D property analysis of synthetic 3D fragment libraries
inferred← citeshttps://doi.org/10.1016/j.dib.2023.109907openalex-snapshot
Curated dataset of asphaltene structures
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.08.017openalex-snapshot
Topography-biased compound library design: the shape of things to come?
inferred← citeshttps://doi.org/10.1016/j.drudis.2010.05.015openalex-snapshot
Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2013.02.005openalex-snapshot
Biodiversity of small molecules – a new perspective in screening set selection
inferred← citeshttps://doi.org/10.1016/j.drudis.2013.07.011openalex-snapshot
Fragment-based hit identification: thinking in 3D
inferred← citeshttps://doi.org/10.1016/j.drudis.2015.09.009openalex-snapshot
Expansion of chemical space for collaborative lead generation and drug discovery: the European Lead Factory Perspective
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.04.023openalex-snapshot
An improved model for fragment-based lead generation at AstraZeneca
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.drudis.2022.05.021openalex-snapshot
Escape from planarity in fragment-based drug discovery: A synthetic strategy analysis of synthetic 3D fragment libraries
inferred← citeshttps://doi.org/10.1016/j.drudis.2024.103886openalex-snapshot
The European Lead Factory: Results from a decade of collaborative, public–private, drug discovery programs
inferred← citeshttps://doi.org/10.1016/j.drudis.2025.104443openalex-snapshot
Comparative analysis of molecular 3D metrics in fragment space and beyond
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114505openalex-snapshot
Discovery of novel orexin receptor antagonists using a 1,3,5-trioxazatriquinane bearing multiple effective residues (TriMER) library
inferred← citeshttps://doi.org/10.1016/j.jmgm.2004.03.016openalex-snapshot
Selection of heterocycles for drug design
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.01.003openalex-snapshot
Benchmarking of HPCC: A novel 3D molecular representation combining shape and pharmacophoric descriptors for efficient molecular similarity assessments
inferred← citeshttps://doi.org/10.1016/j.lwt.2021.111222openalex-snapshot
QSAR-based physicochemical properties of isothiocyanate antimicrobials against gram-negative and gram-positive bacteria
inferred← citeshttps://doi.org/10.1016/j.mencom.2018.09.007openalex-snapshot
Novel bridged and caged C4-podophyllotoxin derivatives as microtubule disruptors: synthesis, cytotoxic evaluation and structure–activity relationship
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137588openalex-snapshot
Structural, morphological, and modeling studies of N-(benzoyloxy)benzamide as a specific inhibitor of Type II inosine monophosphate dehydrogenase
inferred← citeshttps://doi.org/10.1016/j.omtn.2019.12.011openalex-snapshot
Chemical Diversity of Locked Nucleic Acid-Modified Antisense Oligonucleotides Allows Optimization of Pharmaceutical Properties
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.sbi.2024.102982openalex-snapshot
Different applications and differentiated libraries for crystallographic fragment screening
inferred← citeshttps://doi.org/10.1016/j.slasd.2023.09.001openalex-snapshot
Multiplexed experimental strategies for fragment library screening against challenging drug targets using SPR biosensors
inferred← citeshttps://doi.org/10.1016/j.tet.2006.08.016openalex-snapshot
1,3,4-Oxadiazole formation as traceless release in solid phase organic synthesis
inferred← citeshttps://doi.org/10.1016/j.tet.2015.10.061openalex-snapshot
An expedient strategy for the diversity-oriented synthesis of macrocyclic compounds with natural product-like characteristics
inferred← citeshttps://doi.org/10.1016/j.tet.2019.130880openalex-snapshot
Diversity-oriented synthesis of three skeletally diverse iminolactones from isocyanides, activated acetylenes and 1H-pyrrole-2,3-diones via [3+2] and [4+1] cycloaddition reactions
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