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KLIFS: A Knowledge-Based Structural Database To Navigate Kinase–Ligand Interaction Space

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

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Kinase Pathway Database: An Integrated Protein-Kinase and NLP-Based Protein-Interaction Resource

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The Protein Data Bank

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The Protein Kinase Complement of the Human Genome

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Synergistic Effects of Foretinib with HER-Targeted Agents in MET and HER1- or HER2-Coactivated Tumor Cells

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Combinations of BRAF, MEK, and PI3K/mTOR Inhibitors Overcome Acquired Resistance to the BRAF Inhibitor GSK2118436 Dabrafenib, Mediated by NRAS or MEK Mutations

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Co-Crystal Structures of Inhibitors with MRCKβ, a Key Regulator of Tumor Cell Invasion

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Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib and an Isomer of Bosutinib Binding to the Abl Tyrosine Kinase Domain

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Virtual Screening for Kinase Targets

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New Directions in Targeting Protein Kinases: Focusing Upon True Allosteric and Bivalent Inhibitors

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Targeting Protein Multiple Conformations: A Structure-Based Strategy for Kinase Drug Design

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Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding

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Crystal Structure of human CDC-like kinase 3 isoform in complex with leucettine L41

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BindingDB Entry 50022536: Induction of apoptosis and cell cycle arrest by CP-358,774, an inhibitor of epidermal growth factor receptor tyrosine kinase.

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BindingDB Entry 50022499: ZD1839 (Iressa): an orally active inhibitor of epidermal growth factor signaling with potential for cancer therapy.

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Identification and Biological Evaluation of Novel Type II B‐RafV600E Inhibitors

inferred← citeshttps://doi.org/10.1002/cmdc.201900521openalex-snapshot

Design and Analysis of the 4‐Anilinoquin(az)oline Kinase Inhibition Profiles of GAK/SLK/STK10 Using Quantitative Structure‐Activity Relationships

inferred← citeshttps://doi.org/10.1002/cmdc.202000150openalex-snapshot

Targeting the Water Network in Cyclin G‐Associated Kinase (GAK) with 4‐Anilino‐quin(az)oline Inhibitors

inferred← citeshttps://doi.org/10.1002/cmdc.202200693openalex-snapshot

Development of Kinase‐Centric Drugs: A Computational Perspective

inferred← citeshttps://doi.org/10.1002/cmdc.70331openalex-snapshot

Kinetic Fingerprints as Mechanistic and Clinical Roadmaps Across KIT Activation States

inferred← citeshttps://doi.org/10.1002/ddr.70022openalex-snapshot

Design, Synthesis, and Biological Activities Evaluation of Type I FLT3 Inhibitors for the Treatment of Acute Myeloid Leukemia

inferred← citeshttps://doi.org/10.1002/jcb.30357openalex-snapshot

Discovery of octahydropyrrolo [3,2‐b] pyridin derivative as a highly selective Type I inhibitor of FGFR3 over VEGFR2 by high‐throughput virtual screening

inferred← citeshttps://doi.org/10.1002/jcc.70288openalex-snapshot

QM / MM Free Energy Calculations of IRE1 Reveal a Unique Protonation State of the Catalytic Lys599

inferred← citeshttps://doi.org/10.1002/med.21968openalex-snapshot

Profiling of small‐molecule necroptosis inhibitors based on the subpockets of kinase–ligand interactions

inferred← citeshttps://doi.org/10.1002/minf.201600013openalex-snapshot

Quantitative Structure‐activity Relationship (QSAR) Models for Docking Score Correction

inferred← citeshttps://doi.org/10.1002/minf.201700119openalex-snapshot

Protocols for the Design of Kinase‐focused Compound Libraries

inferred← citeshttps://doi.org/10.1002/minf.201700120openalex-snapshot

Prediction of Protein−compound Binding Energies from Known Activity Data: Docking‐score‐based Method and its Applications

inferred← citeshttps://doi.org/10.1002/minf.202300336openalex-snapshot

Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**

inferred← citeshttps://doi.org/10.1002/mlf2.12157openalex-snapshot

Protein engineering in the deep learning era

inferred← citeshttps://doi.org/10.1002/mog2.69openalex-snapshot

Insight into Janus kinases specificity: From molecular architecture to cancer therapeutics

inferred← citeshttps://doi.org/10.1002/pro.2954openalex-snapshot

Structural propensities of kinase family proteins from a Potts model of residue co‐variation

inferred← citeshttps://doi.org/10.1002/pro.4918openalex-snapshot

Classifying protein kinase conformations with machine learning

inferred← citeshttps://doi.org/10.1002/slct.201904845openalex-snapshot

Design and Synthesis of 5‐Morpholino‐Thiophene‐Indole/ Oxindole Hybrids as Cytotoxic Agents

inferred← citeshttps://doi.org/10.1002/slct.202101367openalex-snapshot

Correlation Analysis of Target Selectivity and Side Effects of FDA‐Approved Kinase Inhibitors**

inferred← citeshttps://doi.org/10.1002/slct.202304911openalex-snapshot

Synthesis of New Imidazo[1,2‐a]pyridine Triazole Hybrid Molecules as Potential Apoptotic Antitumor Agents

inferred← citeshttps://doi.org/10.1002/slct.202404950openalex-snapshot

In Silico Rho Kinase Inhibition and FP‐Agonist Potential Study of Rotenoids Present in Boerhavia diffusa Root for Curing Uveitic Glaucoma

inferred← citeshttps://doi.org/10.1007/7355_2014_75openalex-snapshot

Exploring the CXCR3 Chemokine Receptor with Small-Molecule Antagonists and Agonists

inferred← citeshttps://doi.org/10.1007/7355_2020_97openalex-snapshot

Function, Structure and Topology of Protein Kinases

inferred← citeshttps://doi.org/10.1007/978-1-4939-1465-4_17openalex-snapshot

Methods for Predicting Protein–Ligand Binding Sites

inferred← citeshttps://doi.org/10.1007/978-1-4939-2486-8_13openalex-snapshot

Fragment-Based Design of Kinase Inhibitors: A Practical Guide

inferred← citeshttps://doi.org/10.1007/978-1-4939-8630-9_6openalex-snapshot

Rational Drug Design Using Integrative Structural Biology

inferred← citeshttps://doi.org/10.1007/978-3-030-48283-1_2openalex-snapshot

Overview of Current Type I/II Kinase Inhibitors

inferred← citeshttps://doi.org/10.1007/978-981-95-2525-6_21openalex-snapshot

Database of Biomacromolecular Structures

inferred← citeshttps://doi.org/10.1007/s00894-018-3921-3openalex-snapshot

How to design potent and selective DYRK1B inhibitors? Molecular modeling study

inferred← citeshttps://doi.org/10.1007/s00894-019-4032-5openalex-snapshot

Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors

inferred← citeshttps://doi.org/10.1007/s10822-018-0120-3openalex-snapshot

A molecular dynamics investigation of CDK8/CycC and ligand binding: conformational flexibility and implication in drug discovery

inferred← citeshttps://doi.org/10.1007/s10822-022-00459-0openalex-snapshot

Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics simulation

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/s11030-024-10999-2openalex-snapshot

Modulating JAK2/STAT3 signaling by quercetin in Qiling Baitouweng Tang: a potential therapeutic approach for diffuse large B-cell lymphoma

inferred← citeshttps://doi.org/10.1007/s11224-018-1176-3openalex-snapshot

Computational fragment-based design of Wee1 kinase inhibitors with tricyclic core scaffolds

inferred← citeshttps://doi.org/10.1007/s12272-022-01385-3openalex-snapshot

Pralsetinib: chemical and therapeutic development with FDA authorization for the management of RET fusion-positive non-small-cell lung cancers

inferred← citeshttps://doi.org/10.1016/b978-0-12-397918-6.00002-1openalex-snapshot

A Structural Atlas of Kinases Inhibited by Clinically Approved Drugs

inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12298-xopenalex-snapshot

Structural Chemogenomics Databases to Navigate Protein–Ligand Interaction Space

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/b978-0-12-819668-7.00002-6openalex-snapshot

A ligand-centric approach to identify potential drugs for repurposing

inferred← citeshttps://doi.org/10.1016/b978-0-443-44173-8.00005-xopenalex-snapshot

Targeting serine/threonine kinases: therapeutic innovations for neurodegenerative disorders

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.2017.08.001openalex-snapshot

Kinase-Centric Computational Drug Development

inferred← citeshttps://doi.org/10.1016/j.ailsci.2023.100079openalex-snapshot

An industrial evaluation of proteochemometric modelling: Predicting drug-target affinities for kinases

inferred← citeshttps://doi.org/10.1016/j.annonc.2020.10.599openalex-snapshot

Structural basis of acquired resistance to selpercatinib and pralsetinib mediated by non-gatekeeper RET mutations

inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.104381openalex-snapshot

Design, synthesis and biological evaluation of novel 7H-benzo [c] [1, 3] dioxolo [4, 5-f] chromen-7-one derivatives with potential anti-tumor activity

inferred← citeshttps://doi.org/10.1016/j.bioorg.2023.106496openalex-snapshot

Development of certain aminoquinazoline scaffolds as potential multitarget anticancer agents with apoptotic and anti-proliferative effects: Design, synthesis and biological evaluation

inferred← citeshttps://doi.org/10.1016/j.bioorg.2024.107226openalex-snapshot

Identification of new 5-(2,6-dichlorophenyl)-3-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-7-carboxylic acids as p38α MAPK inhibitors: Design, synthesis, antitumor evaluation, molecular docking and in silico studies

inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108196openalex-snapshot

Kinases and their derived inhibitors from natural products

inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108824openalex-snapshot

Dual inhibition of AXL and MER kinase: scope for lung and breast cancer therapeutics

inferred← citeshttps://doi.org/10.1016/j.bioorg.2026.109706openalex-snapshot

Rational design of dual ALK inhibitors: scaffolds and strategies to circumvent drug resistance

inferred← citeshttps://doi.org/10.1016/j.bmc.2018.03.038openalex-snapshot

Design, synthesis, and biological evaluation of new B-RafV600E kinase inhibitors

inferred← citeshttps://doi.org/10.1016/j.bmc.2019.02.029openalex-snapshot

The impact of binding site waters on the activity/selectivity trade-off of Janus kinase 2 (JAK2) inhibitors

inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116226openalex-snapshot

Systematic assessment of structure-promiscuity relationships between different types of kinase inhibitors

inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.02.075openalex-snapshot

Purine derivatives as potent Bruton’s tyrosine kinase (BTK) inhibitors for autoimmune diseases

inferred← citeshttps://doi.org/10.1016/j.bmcl.2019.126624openalex-snapshot

Type 2 inhibitor leads of human tropomyosin receptor kinase (hTrkA)

inferred← citeshttps://doi.org/10.1016/j.bmcl.2019.126680openalex-snapshot

Lead identification and characterization of hTrkA type 2 inhibitors

inferred← citeshttps://doi.org/10.1016/j.bmcl.2020.127546openalex-snapshot

Structural basis for producing selective MAP2K7 inhibitors

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109288openalex-snapshot

Applicability-domain-aware cheminformatics and structure-based prioritization of HER2 kinase inhibitor analogs

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109315openalex-snapshot

Exploring conformational dynamics of the HER2 DFG-flip using machine-learning-guided metadynamics for type II inhibitor design

inferred← citeshttps://doi.org/10.1016/j.cplett.2022.139650openalex-snapshot

Consensus scoring model: A novel approach to the study of EGFR kinase inhibitors

inferred← citeshttps://doi.org/10.1016/j.csbj.2023.03.006openalex-snapshot

Integration of pharmacoproteomic and computational approaches reveals the cellular signal transduction pathways affected by apatinib in gastric cancer cell lines

inferred← citeshttps://doi.org/10.1016/j.csbj.2023.09.037openalex-snapshot

TWN-FS method: A novel fragment screening method for drug discovery

inferred← citeshttps://doi.org/10.1016/j.dib.2021.106816openalex-snapshot

Data set of competitive and allosteric protein kinase inhibitors confirmed by X-ray crystallography

inferred← citeshttps://doi.org/10.1016/j.drudis.2022.04.002openalex-snapshot

Web support for the more efficient discovery of kinase inhibitors

inferred← citeshttps://doi.org/10.1016/j.drudis.2022.07.004openalex-snapshot

Harnessing systematic protein–ligand interaction fingerprints for drug discovery

inferred← citeshttps://doi.org/10.1016/j.drudis.2026.104629openalex-snapshot

Toward generalizable predictive models for DNA-encoded libraries

inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.08.017openalex-snapshot

Spirooxindole-derived morpholine-fused-1,2,3-triazoles: Design, synthesis, cytotoxicity and apoptosis inducing studies

inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.07.023openalex-snapshot

How to train your inhibitor: Design strategies to overcome resistance to Epidermal Growth Factor Receptor inhibitors

inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.11.061openalex-snapshot

Type IIA - Type IIB protein tyrosine kinase inhibitors hybridization as an efficient approach for potent multikinase inhibitor development: Design, synthesis, anti-proliferative activity, multikinase inhibitory activity and molecular modeling of novel indolinone-based ureides and amides

inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.06.063openalex-snapshot

Novel potent substituted 4-amino-2-thiopyrimidines as dual VEGFR-2 and BRAF kinase inhibitors

inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111624openalex-snapshot

Discovery of potent p38α MAPK inhibitors through a funnel like workflow combining in silico screening and in vitro validation

inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.113088openalex-snapshot

Discovery of a novel small-molecule inhibitor of Fam20C that induces apoptosis and inhibits migration in triple negative breast cancer

inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113206openalex-snapshot

Systematic comparison of competitive and allosteric kinase inhibitors reveals common structural characteristics

inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113215openalex-snapshot

Discovery of novel 4-azaaryl-N-phenylpyrimidin-2-amine derivatives as potent and selective FLT3 inhibitors for acute myeloid leukaemia with FLT3 mutations

inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.115043openalex-snapshot

Discovery of potent Plasmodium falciparum protein kinase 6 (PfPK6) inhibitors with a type II inhibitor pharmacophore

inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.118303openalex-snapshot

Development of a series of novel potent and selective irreversible covalent FGFR4 inhibitors with a mix-and-match strategy

inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.118872openalex-snapshot

Deciphering covalent kinase inhibitor binding landscape through structural kinome profiling

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2025.145453openalex-snapshot

FL30: an epidermal growth factor kinase inhibitor overcoming T790M and C797S mutations through unique conformational modulation mechanism

inferred← citeshttps://doi.org/10.1016/j.jmb.2020.06.007openalex-snapshot

Inter-lobe Motions Allosterically Regulate the Structure and Function of EGFR Kinase

inferred← citeshttps://doi.org/10.1016/j.jmb.2026.169809openalex-snapshot

mdxplain: Scalable molecular dynamics analysis with machine learning-based feature selection and modular workflows

inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.10.014openalex-snapshot

Ensemble docking-based virtual screening yields novel spirocyclic JAK1 inhibitors

inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.01.014openalex-snapshot

Multi-step virtual screening to develop selective DYRK1A inhibitors

inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.06.009openalex-snapshot

Unravelling the structural interactions between PKR kinase domain and its small molecule inhibitors using computational approaches

inferred← citeshttps://doi.org/10.1016/j.phrs.2015.10.021openalex-snapshot

Classification of small molecule protein kinase inhibitors based upon the structures of their drug-enzyme complexes

inferred← citeshttps://doi.org/10.1016/j.phrs.2016.03.012openalex-snapshot

Cyclin-dependent protein kinase inhibitors including palbociclib as anticancer drugs

inferred← citeshttps://doi.org/10.1016/j.phrs.2016.09.011openalex-snapshot

Ibrutinib inhibition of Bruton protein-tyrosine kinase (BTK) in the treatment of B cell neoplasms

inferred← citeshttps://doi.org/10.1016/j.phrs.2016.12.009openalex-snapshot

Allosteric MEK1/2 inhibitors including cobimetanib and trametinib in the treatment of cutaneous melanomas

inferred← citeshttps://doi.org/10.1016/j.phrs.2017.01.007openalex-snapshot

Anaplastic lymphoma kinase (ALK) inhibitors in the treatment of ALK-driven lung cancers

inferred← citeshttps://doi.org/10.1016/j.phrs.2017.03.010openalex-snapshot

Vascular endothelial growth factor (VEGF) and VEGF receptor inhibitors in the treatment of renal cell carcinomas

inferred← citeshttps://doi.org/10.1016/j.phrs.2017.04.022openalex-snapshot

ROS1 protein-tyrosine kinase inhibitors in the treatment of ROS1 fusion protein-driven non-small cell lung cancers

inferred← citeshttps://doi.org/10.1016/j.phrs.2017.12.021openalex-snapshot

Role of RET protein-tyrosine kinase inhibitors in the treatment RET-driven thyroid and lung cancers

inferred← citeshttps://doi.org/10.1016/j.phrs.2018.01.021openalex-snapshot

The role of small molecule platelet-derived growth factor receptor (PDGFR) inhibitors in the treatment of neoplastic disorders

inferred← citeshttps://doi.org/10.1016/j.phrs.2018.04.020openalex-snapshot

The role of small molecule Kit protein-tyrosine kinase inhibitors in the treatment of neoplastic disorders

inferred← citeshttps://doi.org/10.1016/j.phrs.2018.08.013openalex-snapshot

Targeting oncogenic Raf protein-serine/threonine kinases in human cancers

inferred← citeshttps://doi.org/10.1016/j.phrs.2018.11.014openalex-snapshot

Small molecule inhibitors targeting the EGFR/ErbB family of protein-tyrosine kinases in human cancers

inferred← citeshttps://doi.org/10.1016/j.phrs.2018.11.035openalex-snapshot

Cyclin-dependent protein serine/threonine kinase inhibitors as anticancer drugs

inferred← citeshttps://doi.org/10.1016/j.phrs.2019.01.039openalex-snapshot

Targeting ERK1/2 protein-serine/threonine kinases in human cancers

inferred← citeshttps://doi.org/10.1016/j.phrs.2019.03.006openalex-snapshot

Properties of FDA-approved small molecule protein kinase inhibitors

inferred← citeshttps://doi.org/10.1016/j.phrs.2019.104567openalex-snapshot

The role of fibroblast growth factor receptor (FGFR) protein-tyrosine kinase inhibitors in the treatment of cancers including those of the urinary bladder

inferred← citeshttps://doi.org/10.1016/j.phrs.2019.104609openalex-snapshot

Properties of FDA-approved small molecule protein kinase inhibitors: A 2020 update

inferred← citeshttps://doi.org/10.1016/j.phrs.2020.104725openalex-snapshot

The role of small molecule Flt3 receptor protein-tyrosine kinase inhibitors in the treatment of Flt3-positive acute myelogenous leukemias

inferred← citeshttps://doi.org/10.1016/j.phrs.2021.105422openalex-snapshot

Orally effective FDA-approved protein kinase targeted covalent inhibitors (TCIs)

inferred← citeshttps://doi.org/10.1016/j.phrs.2021.105463openalex-snapshot

Properties of FDA-approved small molecule protein kinase inhibitors: A 2021 update

inferred← citeshttps://doi.org/10.1016/j.phrs.2021.105579openalex-snapshot

Properties of FDA-approved small molecule phosphatidylinositol 3-kinase inhibitors prescribed for the treatment of malignancies

inferred← citeshttps://doi.org/10.1016/j.phrs.2021.105660openalex-snapshot

Hydrophobic and polar interactions of FDA-approved small molecule protein kinase inhibitors with their target enzymes

inferred← citeshttps://doi.org/10.1016/j.phrs.2021.106037openalex-snapshot

Properties of FDA-approved small molecule protein kinase inhibitors: A 2022 update

inferred← citeshttps://doi.org/10.1016/j.phrs.2022.106156openalex-snapshot

Targeting BCR-Abl in the treatment of Philadelphia-chromosome positive chronic myelogenous leukemia

inferred← citeshttps://doi.org/10.1016/j.phrs.2022.106362openalex-snapshot

Janus kinase (JAK) inhibitors in the treatment of neoplastic and inflammatory disorders

inferred← citeshttps://doi.org/10.1016/j.phrs.2022.106552openalex-snapshot

Properties of FDA-approved small molecule protein kinase inhibitors: A 2023 update

inferred← citeshttps://doi.org/10.1016/j.phrs.2023.106847openalex-snapshot

Small molecule protein kinase inhibitors approved by regulatory agencies outside of the United States

inferred← citeshttps://doi.org/10.1016/j.phrs.2024.107059openalex-snapshot

Properties of FDA-approved small molecule protein kinase inhibitors: A 2024 update

inferred← citeshttps://doi.org/10.1016/j.phrs.2025.107723openalex-snapshot

Properties of FDA-approved small molecule protein kinase inhibitors: A 2025 update

inferred← citeshttps://doi.org/10.1016/j.phrs.2025.107805openalex-snapshot

Orally effective FDA-approved protein kinase targeted covalent inhibitors (TCIs): A 2025 update

inferred← citeshttps://doi.org/10.1016/j.phrs.2026.108107openalex-snapshot

Properties of FDA-approved small molecule protein kinase inhibitors: A 2026 update

inferred← citeshttps://doi.org/10.1016/j.phrs.2026.108187openalex-snapshot

Bruton protein-tyrosine kinase (BTK) FDA-approved small molecule inhibitors used for the management of neoplastic and inflammatory disorders

inferred← citeshttps://doi.org/10.1016/j.phrs.2026.108237openalex-snapshot

FDA-approved RET protein-tyrosine kinase inhibitors in the management of RET-driven thyroid and lung cancer

inferred← citeshttps://doi.org/10.1016/j.tips.2019.09.002openalex-snapshot

The Landscape of Atypical and Eukaryotic Protein Kinases

inferred← citeshttps://doi.org/10.1016/j.tips.2021.04.001openalex-snapshot

Fragment-based drug design facilitates selective kinase inhibitor discovery

inferred← citeshttps://doi.org/10.1021/acs.analchem.9b03647openalex-snapshot

Quantitative Lysine Reactivity Profiling Reveals Conformational Inhibition Dynamics and Potency of Aurora A Kinase Inhibitors

inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00648openalex-snapshot

Drug Design Strategies to Avoid Resistance in Direct-Acting Antivirals and Beyond

inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00815openalex-snapshot

Is Structure-Based Drug Design Ready for Selectivity Optimization?

inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00839openalex-snapshot

KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00608openalex-snapshot

Kinase Inhibitor Scaffold Hopping with Deep Learning Approaches

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00639openalex-snapshot

Prediction of the Drug–Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00050openalex-snapshot

KiSSim: Predicting Off-Targets from Structural Similarities in the Kinome

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00068openalex-snapshot

Effective Reaction-Based De Novo Strategy for Kinase Targets: A Case Study on MERTK Inhibitors

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00908openalex-snapshot

KID: A Kinase-Focused Interaction Database and Its Application in the Construction of Kinase-Focused Molecule Databases

inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00014openalex-snapshot

Analysis of the ERK Pathway Cysteinome for Targeted Covalent Inhibition of RAF and MEK Kinases

inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00738openalex-snapshot

Molecular Dynamics and Machine Learning Give Insights on the Flexibility–Activity Relationships in Tyrosine Kinome

inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00905openalex-snapshot

Benchmarking Cross-Docking Strategies in Kinase Drug Discovery

inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01830openalex-snapshot

Kinase-Bench: Comprehensive Benchmarking Tools and Guidance for Achieving Selectivity in Kinase Drug Discovery

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00066openalex-snapshot

Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02846openalex-snapshot

Fine-Tuning DiffDock-L for Allosteric Kinase Docking

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00686openalex-snapshot

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00795openalex-snapshot

Potent Pan-Raf and Receptor Tyrosine Kinase Inhibitors Based on a Cyclopropyl Formamide Fragment Overcome Resistance

inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00886openalex-snapshot

Contact-Network Phenotyping of the CDK Family Reveals Selective Distal C-Lobe Contact Redistribution by Modern CDK5 Inhibitors and a Quantitative Selectivity Landscape against CDK2 and CDK1

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00213openalex-snapshot

Kinase Crystal Miner: A Powerful Approach to Repurposing 3D Hinge Binding Fragments and Its Application to Finding Novel Bruton Tyrosine Kinase Inhibitors

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00418openalex-snapshot

Predictive Power of Different Types of Experimental Restraints in Small Molecule Docking: A Review

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00128openalex-snapshot

Replacement of Protein Binding-Site Waters Contributes to Favorable Halogen Bond Interactions

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00684openalex-snapshot

Investigation of Crystal Structures in Structure-Based Virtual Screening for Protein Kinase Inhibitors

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00739openalex-snapshot

Diversity of Long-Lived Intermediates along the Binding Pathway of Imatinib to Abl Kinase Revealed by MD Simulations

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01158openalex-snapshot

Identification of Druggable Kinase Target Conformations Using Markov Model Metastable States Analysis of apo-Abl

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c02076openalex-snapshot

Structure- and Similarity-Based Survey of Allosteric Kinase Inhibitors, Activators, and Closely Related Compounds

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c01186openalex-snapshot

Reactivities of the Front Pocket N-Terminal Cap Cysteines in Human Kinases

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00030openalex-snapshot

Medicinal Chemistry Strategies for the Development of Bruton’s Tyrosine Kinase Inhibitors against Resistance

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00931openalex-snapshot

Target-Focused Library Design by Pocket-Applied Computer Vision and Fragment Deep Generative Linking

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00996openalex-snapshot

Identification of Novel 2,4,5-Trisubstituted Pyrimidines as Potent Dual Inhibitors of Plasmodial Pf GSK3/ Pf PK6 with Activity against Blood Stage Parasites In Vitro

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c00428openalex-snapshot

Synthesis and Development of Highly Selective Pyrrolo[2,3- d ]pyrimidine CSF1R Inhibitors Targeting the Autoinhibited Form

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c01807openalex-snapshot

Discovery and Characterization of Selective, First-in-Class Inhibitors of Citron Kinase

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c02740openalex-snapshot

Improving the Reliability of Language Model-Predicted Structures as Docking Targets through Geometric Graph Learning

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01813openalex-snapshot

PDEStrIAn: A Phosphodiesterase Structure and Ligand Interaction Annotated Database As a Tool for Structure-Based Drug Design

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b02041openalex-snapshot

Delineation of Polypharmacology across the Human Structural Kinome Using a Functional Site Interaction Fingerprint Approach

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01815openalex-snapshot

Determining Cysteines Available for Covalent Inhibition Across the Human Kinome

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c00648openalex-snapshot

Discovery of FYJ-195 as a Highly Potent FLT3 Inhibitor against Multiple Acquired Resistance Mutations in Acute Myeloid Leukemia

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01091openalex-snapshot

Discovery of Novel Potent VEGFR-2 Inhibitors Exerting Significant Antiproliferative Activity against Cancer Cell Lines

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01342openalex-snapshot

Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b00867openalex-snapshot

Machine Learning Models for Accurate Prediction of Kinase Inhibitors with Different Binding Modes

inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c10574openalex-snapshot

Predicting the Activities of Drug Excipients on Biological Targets using One-Shot Learning

inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c07794openalex-snapshot

Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding

inferred← citeshttps://doi.org/10.1021/acschembio.5b01018openalex-snapshot

Conformation-Selective Analogues of Dasatinib Reveal Insight into Kinase Inhibitor Binding and Selectivity

inferred← citeshttps://doi.org/10.1021/acsmedchemlett.1c00483openalex-snapshot

In Pursuit of an Allosteric Human Tropomyosin Kinase A ( h TrkA) Inhibitor for Chronic Pain

inferred← citeshttps://doi.org/10.1021/acsmedchemlett.2c00206openalex-snapshot

Discovery of Novel Pyrazolopyrimidines as Potent, Selective, and Orally Bioavailable Inhibitors of ALK2

inferred← citeshttps://doi.org/10.1021/acsmedchemlett.3c00354openalex-snapshot

Characterization of 2,4-Dianilinopyrimidines Against Five P. falciparum Kinases PfARK1, PfARK3, PfNEK3, PfPK9, and PfPKB

inferred← citeshttps://doi.org/10.1021/acsmedchemlett.8b00658openalex-snapshot

Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1)

inferred← citeshttps://doi.org/10.1021/acsomega.3c00332openalex-snapshot

Challenges and Opportunities in the Crusade of BRAF Inhibitors: From 2002 to 2022

inferred← citeshttps://doi.org/10.1021/acsomega.5c11061openalex-snapshot

KLSD: A Curated Kinase–Ligand Database Mapping Selectivity Landscapes and Polypharmacology

inferred← citeshttps://doi.org/10.1021/acsomega.5c12231openalex-snapshot

CustomKinFragLib: Filtering the Kinase-Focused Fragmentation Library

inferred← citeshttps://doi.org/10.1021/acsomega.7b01960openalex-snapshot

Exploring Selectivity of Multikinase Inhibitors across the Human Kinome

inferred← citeshttps://doi.org/10.1021/acsomega.9b03458openalex-snapshot

Proposing the Promiscuous Protein Structures in JNK1 and JNK3 for Virtual Screening in Pursuit of Potential Leads

inferred← citeshttps://doi.org/10.1021/cb500129topenalex-snapshot

Exploration of Type II Binding Mode: A Privileged Approach for Kinase Inhibitor Focused Drug Discovery?

inferred← citeshttps://doi.org/10.1021/ci500624sopenalex-snapshot

Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery

inferred← citeshttps://doi.org/10.1021/ci500721xopenalex-snapshot

Analyzing Multitarget Activity Landscapes Using Protein–Ligand Interaction Fingerprints: Interaction Cliffs

inferred← citeshttps://doi.org/10.1021/jacs.5c18691openalex-snapshot

Molecular Dynamics-Guided Design and Chemoproteomic Profiling of Covalent Kinase Activity Probes

inferred← citeshttps://doi.org/10.1021/jacs.8b08048openalex-snapshot

Binding Kinetics Survey of the Drugged Kinome

inferred← citeshttps://doi.org/10.1021/jacs.8b13248openalex-snapshot

Assessing Lysine and Cysteine Reactivities for Designing Targeted Covalent Kinase Inhibitors

inferred← citeshttps://doi.org/10.1021/jacs.9b06064openalex-snapshot

How Electrostatic Coupling Enables Conformational Plasticity in a Tyrosine Kinase

inferred← citeshttps://doi.org/10.1021/jm5006429openalex-snapshot

Maximizing Diversity from a Kinase Screen: Identification of Novel and Selective pan-Trk Inhibitors for Chronic Pain

inferred← citeshttps://doi.org/10.1021/jm5008159openalex-snapshot

Current Compound Coverage of the Kinome

inferred← citeshttps://doi.org/10.1021/jm5009264openalex-snapshot

Comprehensive Analysis of Three-Dimensional Activity Cliffs Formed by Kinase Inhibitors with Different Binding Modes and Cliff Mapping of Structural Analogues

inferred← citeshttps://doi.org/10.1021/jm501603hopenalex-snapshot

Conformational Analysis of the DFG-Out Kinase Motif and Biochemical Profiling of Structurally Validated Type II Inhibitors

inferred← citeshttps://doi.org/10.1038/s41401-025-01732-2openalex-snapshot

VsNsbench: evaluating AlphaFold3-embed induced-fit mechanism for enhanced virtual screening

inferred← citeshttps://doi.org/10.1038/s41467-020-18123-2openalex-snapshot

Inhibitors of BRAF dimers using an allosteric site

inferred← citeshttps://doi.org/10.1038/s41467-024-55466-6openalex-snapshot

Generic residue numbering of the GAIN domain of adhesion GPCRs

inferred← citeshttps://doi.org/10.1038/s41598-019-56499-4openalex-snapshot

A Structurally-Validated Multiple Sequence Alignment of 497 Human Protein Kinase Domains

inferred← citeshttps://doi.org/10.1038/s41598-020-80758-4openalex-snapshot

Prediction of kinase inhibitors binding modes with machine learning and reduced descriptor sets

inferred← citeshttps://doi.org/10.1038/s41598-024-71865-7openalex-snapshot

The novel selective inhibitors of cyclin-dependent kinase 4/6: in vitro and in silico study

inferred← citeshttps://doi.org/10.1038/s42256-023-00751-0openalex-snapshot

Calibrated geometric deep learning improves kinase–drug binding predictions

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