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Structure-Based Macrocycle Design in Small-Molecule Drug Discovery and Simple Metrics To Identify Opportunities for Macrocyclization of Small-Molecule Ligands
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Discovery of a Novel Macrocyclic Noncovalent CDK7 Inhibitor for Cancer Therapy
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c00396openalex-snapshot
On-Resin Assembly of Macrocyclic Inhibitors of Cryptococcus neoformans May1: A Pathway to Potent Antifungal Agents
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c00238openalex-snapshot
Discovery of Potent, Selective, CNS-Penetrant Macrocyclic LRRK2 Inhibitors for the Treatment of Parkinson’s Disease
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c00407openalex-snapshot
Structure-Guided Discovery of OAT-4828 as Potent, Selective, and Orally Bioavailable USP7 Inhibitor with In Vivo Antileukemic Activity
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b00716openalex-snapshot
Free Ligand 1D NMR Conformational Signatures To Enhance Structure Based Drug Design of a Mcl-1 Inhibitor (AZD5991) and Other Synthetic Macrocycles
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01351openalex-snapshot
Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure–Activity Relationship and Binding Mode Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c03650openalex-snapshot
Interpretable Identification of Single-Molecule Charge Transport via Fusion Attention-Based Deep Learning
inferred← citeshttps://doi.org/10.1021/acscatal.4c07922openalex-snapshot
Directed Evolution of a Modular Polyketide Synthase Thioesterase for Generation of a Hybrid Macrocyclic Ring System
inferred← citeshttps://doi.org/10.1021/acschemneuro.1c00696openalex-snapshot
Novel Macrocyclic Antagonists of the Calcitonin Gene-Related Peptide Receptor: Design, Realization, and Structural Characterization of Protein–Ligand Complexes
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.1c00508openalex-snapshot
Ring Size as an Independent Variable in Cyclooligomeric Depsipeptide Antiarrhythmic Activity
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.2c00515openalex-snapshot
Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.4c00017openalex-snapshot
Macrocyclic Oxindole Peptide Epoxyketones─A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome
inferred← citeshttps://doi.org/10.1021/acsptsci.3c00078openalex-snapshot
Rigid Scaffolds Are Promising for Designing Macrocyclic Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acssuschemeng.1c00191openalex-snapshot
Ionic-Liquid-Catalyzed Access to CTr: An Antitumor Agent
inferred← citeshttps://doi.org/10.1021/bk-2022-1417.ch004openalex-snapshot
Roles of Conformations on Predictions of Peptide Properties
inferred← citeshttps://doi.org/10.1038/s41467-020-16084-0openalex-snapshot
A modular biomimetic strategy for the synthesis of macrolide P-glycoprotein inhibitors via Rh-catalyzed C-H activation
inferred← citeshttps://doi.org/10.1038/s41467-021-21484-xopenalex-snapshot
Marine furanocembranoids-inspired macrocycles enabled by Pd-catalyzed unactivated C(sp3)-H olefination mediated by donor/donor carbenes
inferred← citeshttps://doi.org/10.1038/s41467-023-40219-8openalex-snapshot
Macrocyclization of linear molecules by deep learning to facilitate macrocyclic drug candidates discovery
inferred← citeshttps://doi.org/10.1038/s42004-024-01346-5openalex-snapshot
DigFrag as a digital fragmentation method used for artificial intelligence-based drug design
inferred← citeshttps://doi.org/10.1039/c9ob02765copenalex-snapshot
Macrocyclization via C–H functionalization: a new paradigm in macrocycle synthesis
inferred← citeshttps://doi.org/10.1039/d0cc00135jopenalex-snapshot
Macrocyclization of 3-triflyloxybenzynes with tetrahydrofuran via an anionic thia-Fries rearrangement
inferred← citeshttps://doi.org/10.1039/d0ra10167bopenalex-snapshot
Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution
inferred← citeshttps://doi.org/10.1039/d0sc00568aopenalex-snapshot
A happy medium: the synthesis of medicinally important medium-sized rings via ring expansion
inferred← citeshttps://doi.org/10.1039/d1cb00245gopenalex-snapshot
Synthesis of medium-ring lactams and macrocyclic peptide mimetics via conjugate addition/ring expansion cascade reactions
inferred← citeshttps://doi.org/10.1039/d1np00039jopenalex-snapshot
Cheminformatic analysis of natural product-based drugs and chemical probes
inferred← citeshttps://doi.org/10.1039/d1ob00296aopenalex-snapshot
Rh-Catalyzed C–H alkylation enabling modular synthesis of CF 3 -substituted benzannulated macrocyclic inhibitors of B cell responses
inferred← citeshttps://doi.org/10.1039/d1ob00612fopenalex-snapshot
Diversity-orientated synthesis of macrocyclic heterocycles using a double S N Ar approach
inferred← citeshttps://doi.org/10.1039/d2qo00008copenalex-snapshot
Selective synthesis and reactivity expansion of α,β-unsaturated geminal diazides
inferred← citeshttps://doi.org/10.1039/d2ra07676dopenalex-snapshot
Late-stage functionalization of 5-nitrofurans derivatives and their antibacterial activities
inferred← citeshttps://doi.org/10.1039/d3md00457kopenalex-snapshot
Kinase inhibitor macrocycles: a perspective on limiting conformational flexibility when targeting the kinome with small molecules
inferred← citeshttps://doi.org/10.1039/d4cc01303dopenalex-snapshot
Cascade ring expansion reactions for the synthesis of medium-sized rings and macrocycles
inferred← citeshttps://doi.org/10.1039/d4nj04515gopenalex-snapshot
Base-promoted regioselective synthesis of alkyl (2-tosyl/4-ethylcarbonyl) thiazole-5-carboxylates employing dithioates and active methylene isocyanides
inferred← citeshttps://doi.org/10.1039/d5ob00338eopenalex-snapshot
A review on indole synthesis from nitroarenes: classical to modern approaches
inferred← citeshttps://doi.org/10.1073/pnas.2533336123openalex-snapshot
Enterochromaffin cells as a cellular integration hub for cooperative microbial signaling to modulate gut serotonin and motility
inferred← citeshttps://doi.org/10.1080/07391102.2021.1904004openalex-snapshot
A review targeting the infection by CHIKV using computational and experimental approaches
inferred← citeshttps://doi.org/10.1080/07391102.2021.2024449openalex-snapshot
Lead optimization, pharmacophore development and scaffold design of protein kinase CK2 inhibitors as potential COVID-19 therapeutics
inferred← citeshttps://doi.org/10.1080/13543776.2020.1705783openalex-snapshot
Factor XI(a) inhibitors for thrombosis: an updated patent review (2016-present)
inferred← citeshttps://doi.org/10.1080/13543776.2020.1729354openalex-snapshot
Leucine-rich repeat kinase 2 inhibitors: a patent review (2014-present)
inferred← citeshttps://doi.org/10.1080/13543776.2023.2178299openalex-snapshot
An updated patent review of Nrf2 activators (2020-present)
inferred← citeshttps://doi.org/10.1080/13543776.2025.2462844openalex-snapshot
Patenting perspective on Keap1 inhibitors (2019–2024)
inferred← citeshttps://doi.org/10.1080/17460441.2023.2265303openalex-snapshot
Advances in protein kinase drug discovery through targeting gatekeeper mutations
inferred← citeshttps://doi.org/10.1093/bioinformatics/btad012openalex-snapshot
MacFrag: segmenting large-scale molecules to obtain diverse fragments with high qualities
inferred← citeshttps://doi.org/10.1093/nar/gkaf1107openalex-snapshot
Macrocycle-DB: a comprehensive database for macrocycle-based drug discovery
inferred← citeshttps://doi.org/10.1161/circulationaha.122.062353openalex-snapshot
Pharmacology and Clinical Development of Factor XI Inhibitors
inferred← citeshttps://doi.org/10.17952/36epsopenalex-snapshot
Proceedings of the 36th European and the 12th International Peptide Symposium
inferred← citeshttps://doi.org/10.17952/36eps.2022.219openalex-snapshot
Biomimetic Macrocyclic Inhibitors of Human Cathepsin D
inferred← citeshttps://doi.org/10.17952/36eps/36eps.2022.219openalex-snapshot
Biomimetic Macrocyclic Inhibitors of Human Cathepsin D
inferred← citeshttps://doi.org/10.21248/gups.68695openalex-snapshot
Synthesis and optimization of pyrazolo [1,5-α] pyrimidine-based macrocyclic kinase inhibitors
inferred← citeshttps://doi.org/10.2174/0115701794249707230930113307openalex-snapshot
Novel Pyridyl Macrocyclic Triarylmethanes: Synthesis by Ring-closing Metathesis and Chemical Analysis
inferred← citeshttps://doi.org/10.2174/0115734099282270231106112140openalex-snapshot
Drug Discovery and Design through Computational Innovations
inferred← citeshttps://doi.org/10.2174/0118715206367166241230111659openalex-snapshot
N-Degron PROTACs as a Potential Therapeutic Approach for Chronic Myeloid Leukemia
inferred← citeshttps://doi.org/10.2217/fon-2022-0184openalex-snapshot
Lorlatinib as a treatment for ALK-positive lung cancer
inferred← citeshttps://doi.org/10.3389/fchem.2024.1501844openalex-snapshot
Recent advances in the treatment of non-small cell lung cancer with MET inhibitors
inferred← citeshttps://doi.org/10.3390/books978-3-03936-171-7openalex-snapshot
Chemical Bonding in Crystals and Their Properties
inferred← citeshttps://doi.org/10.3390/cryst9090478openalex-snapshot
Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge
inferred← citeshttps://doi.org/10.3390/ijms24098252openalex-snapshot
Heck Macrocyclization in Forging Non-Natural Large Rings including Macrocyclic Drugs
inferred← citeshttps://doi.org/10.3390/ph13110371openalex-snapshot
Later-Line Treatment with Lorlatinib in ALK- and ROS1-Rearrangement-Positive NSCLC: A Retrospective, Multicenter Analysis
inferred← citeshttps://doi.org/10.3390/v16030366openalex-snapshot
Recent Advances on Targeting Proteases for Antiviral Development
inferred← citeshttps://doi.org/10.35516/jjps.v19i3.4150openalex-snapshot
19- Stability of Gramine Chain-Cyclized Analogues in Trifluoroacetic Acid and Capture of Oligomerization Intermediate
inferred← citeshttps://doi.org/10.51847/x5pk88ln9yopenalex-snapshot
Diffusion Models for Macrocyclic Peptide Design Using Stability, Permeability, and Binding Constraints
inferred← citeshttps://doi.org/10.69997/sct.173725openalex-snapshot
Hybrid Multi-Task Learning for Sustainability-Aware Pharmaceutical Molecular Design
inferred← citeshttps://doi.org/10.7554/elife.103797openalex-snapshot
Expanding automated multiconformer ligand modeling to macrocycles and fragments
inferred← citeshttps://doi.org/10.7554/elife.103797.1openalex-snapshot
Expanding Automated Multiconformer Ligand Modeling to Macrocycles and Fragments
inferred← citeshttps://doi.org/10.7554/elife.103797.2openalex-snapshot
Expanding Automated Multiconformer Ligand Modeling to Macrocycles and Fragments
inferred← citeshttps://doi.org/10.7554/elife.103797.3openalex-snapshot
Expanding automated multiconformer ligand modeling to macrocycles and fragments
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