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Novel Strategy for Three-Dimensional Fragment-Based Lead Discovery

https://doi.org/10.1021/ci200003c

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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A Fragment‐Based In Situ Combinatorial Approach To Identify High‐Affinity Ligands for Unknown Binding Sites

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In search of new lead compounds for trypanosomiasis drug design: A protein structure-based linked-fragment approach

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The multiple roles of computational chemistry in fragment-based drug design

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SU9516: biochemical analysis of cdk inhibition and crystal structure in complex with cdk2

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Synthesis and evaluation of indenopyrazoles as cyclin-dependent kinase inhibitors. Part 4: Heterocycles at C3

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A new series of potent oxindole inhibitors of CDK2

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Imidazo[1,2- b ]pyridazines: a potent and selective class of cyclin-dependent kinase inhibitors

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Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2

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Benzodipyrazoles: a new class of potent CDK2 inhibitors

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Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: Protein structure-guided design and SAR

inferredcites →https://doi.org/10.1016/j.bmcl.2007.04.110openalex-snapshot

Discovery of a potent CDK2 inhibitor with a novel binding mode, using virtual screening and initial, structure-guided lead scoping

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Syntheses of novel 2,3-diaryl-substituted 5-cyano-4-azaindoles exhibiting c-Met inhibition activity

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Discovery of 4-azaindoles as novel inhibitors of c-Met kinase

inferredcites →https://doi.org/10.1016/j.bmcl.2009.09.096openalex-snapshot

Discovery and optimization of potent and selective triazolopyridazine series of c-Met inhibitors

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Corrigendum to “Discovery and optimization of potent and selective triazolopyridazine series of c-Met inhibitors” [Bioorg. Med. Chem. Lett. 19 (2009) 6307]

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Discovery of 6-benzyloxyquinolines as c-Met selective kinase inhibitors

inferredcites →https://doi.org/10.1016/j.canlet.2004.09.044openalex-snapshot

c-Met as a target for human cancer and characterization of inhibitors for therapeutic intervention

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Making drugs on proteins: site-directed ligand discovery for fragment-based lead assembly

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Fragonomics: fragment-based drug discovery

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Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights for Drug Design

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Fragment-based approaches to enzyme inhibition

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Lead- and drug-like compounds: the rule-of-five revolution

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Structural studies with inhibitors of the cell cycle regulatory kinase cyclin-dependent protein kinase 2

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Quinazolines as cyclin dependent kinase inhibitors

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Cyclin-dependent kinase 4 inhibitors as a treatment for cancer. Part 1: identification and optimisation of substituted 4,6-Bis anilino pyrimidines

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Cyclin-dependent kinase 4 inhibitors as a treatment for cancer. Part 2: identification and optimisation of substituted 2,4-bis anilino pyrimidines

inferredcites →https://doi.org/10.1016/s0960-894x(03)00488-8openalex-snapshot

3,5,6-Trisubstituted naphthostyrils as CDK2 inhibitors

inferredcites →https://doi.org/10.1016/s0960-894x(03)00638-3openalex-snapshot

Imidazo[1,2-a]pyridines: A potent and selective class of cyclin-Dependent kinase inhibitors identified through structure-Based hybridisation

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Oncology exploration: charting cancer medicinal chemistry space

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A Fragment-Based Approach for the Discovery of Isoform-Specific p38α Inhibitors

inferredcites →https://doi.org/10.1021/ci1000407openalex-snapshot

Virtual Fragment Docking by Glide: a Validation Study on 190 Protein−Fragment Complexes

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/jm000017sopenalex-snapshot

Novel Inhibitors of DNA Gyrase: 3D Structure Based Biased Needle Screening, Hit Validation by Biophysical Methods, and 3D Guided Optimization. A Promising Alternative to Random Screening

inferredcites →https://doi.org/10.1021/jm0201722openalex-snapshot

Synthesis and Evaluation of Indenopyrazoles as Cyclin-Dependent Kinase Inhibitors. 3. Structure Activity Relationships at C3

inferredcites →https://doi.org/10.1021/jm0302997openalex-snapshot

Evaluation of Docking Performance: Comparative Data on Docking Algorithms

inferredcites →https://doi.org/10.1021/jm0309957openalex-snapshot

2-Anilino-4-(thiazol-5-yl)pyrimidine CDK Inhibitors: Synthesis, SAR Analysis, X-ray Crystallography, and Biological Activity

inferredcites →https://doi.org/10.1021/jm031145uopenalex-snapshot

3-Aminopyrazole Inhibitors of CDK2/Cyclin A as Antitumor Agents. 1. Lead Finding

inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot

A Critical Assessment of Docking Programs and Scoring Functions

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Dissecting the Determinants of Cyclin-Dependent Kinase 2 and Cyclin-Dependent Kinase 4 Inhibitor Selectivity

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Molecular Recognition of Protein Kinase Binding Pockets for Design of Potent and Selective Kinase Inhibitors

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Automatic and Efficient Decomposition of Two-Dimensional Structures of Small Molecules for Fragment-Based High-Throughput Docking

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Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery

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Fragment-Based Deconstruction of Bcl-x L Inhibitors

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Recent Developments in Fragment-Based Drug Discovery

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Discovery and Optimization of Triazolopyridazines as Potent and Selective Inhibitors of the c-Met Kinase

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Integration of Ligand and Structure-Based Virtual Screening for the Identification of the First Dual Targeting Agent for Heat Shock Protein 90 (Hsp90) and Tubulin

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An inhibitor of Bcl-2 family proteins induces regression of solid tumours

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Puzzling through fragment-based drug design

inferredcites →https://doi.org/10.1038/nchembio831openalex-snapshot

Deconstructing fragment-based inhibitor discovery

inferredcites →https://doi.org/10.1038/nrd1467openalex-snapshot

Fragment-based lead discovery

inferredcites →https://doi.org/10.1038/nrd2220openalex-snapshot

A decade of fragment-based drug design: strategic advances and lessons learned

inferredcites →https://doi.org/10.1038/nsb1097-796openalex-snapshot

Protein kinase inhibition by staurosporine revealed in details of the molecular interaction with CDK2

inferredcites →https://doi.org/10.1074/jbc.m705774200openalex-snapshot

c-Met Inhibitors with Novel Binding Mode Show Activity against Several Hereditary Papillary Renal Cell Carcinoma-related Mutations

inferredcites →https://doi.org/10.1126/science.274.5292.1531openalex-snapshot

Discovering High-Affinity Ligands for Proteins: SAR by NMR

inferredcites →https://doi.org/10.2174/1568011054866928openalex-snapshot

An Analysis of the Binding Modes of ATP-Competitive CDK2 Inhibitors as Revealed by X-Ray Structures of Protein-Inhibitor Complexes

inferredcites →https://doi.org/10.2174/1568026033392778openalex-snapshot

Second-Site NMR Screening and Linker Design

inferredcites →https://doi.org/10.2174/1871520611009010007openalex-snapshot

Discovery of Small Molecule c-Met Inhibitors: Evolution and Profiles of Clinical Candidates

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Hit and Lead Identification from Fragments

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Computational Modeling of PROTAC Ternary Complexes and Linker Design

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Pharmacophore modeling and virtual screening studies to identify new c-Met inhibitors

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Fragment-based strategy for structural optimization in combination with 3D-QSAR

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Fragment virtual screening based on Bayesian categorization for discovering novel VEGFR-2 scaffolds

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A Perspective on the Strategic Application of Deconstruction–Reconstruction in Drug Discovery

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Visualization of Molecular Fingerprints

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In Silico Deconstruction of ATP-Competitive Inhibitors of Glycogen Synthase Kinase-3β

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Molecular Modeling of Exquisitely Selective c-Met Inhibitors through 3D-QSAR and Molecular Dynamics Simulations

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Microsomal prostaglandin E synthase-1 exhibits one-third-of-the-sites reactivity

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Insight into the key features for ligand binding in Y1230 mutated c-Met kinase domain by molecular dynamics simulations

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Molecular modelling on small molecular CDK2 inhibitors: an integrated approach using a combination of molecular docking, 3D-QSAR and pharmacophore modelling

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Identification of Novel Polo‐like Kinase 1 Inhibitors by a Hybrid Virtual Screening

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