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Discovery of Novel Checkpoint Kinase 1 Inhibitors by Virtual Screening Based on Multiple Crystal Structures

https://doi.org/10.1021/ci200257b

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What this work says

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

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UCSF Chimera—A visualization system for exploratory research and analysis

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In pursuit of virtual lead optimization: The role of the receptor structure and ensembles in accurate docking

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How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis

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Development and validation of a modular, extensible docking program: DOCK 5

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Improving database enrichment through ensemble docking

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Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles

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Targeted molecular dynamics: A new approach for searching pathways of conformational transitions

inferredcites →https://doi.org/10.1016/j.bmc.2005.10.022openalex-snapshot

Identification of a buried pocket for potent and selective inhibition of Chk1: Prediction and verification

inferredcites →https://doi.org/10.1016/j.bmc.2006.03.021openalex-snapshot

Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening

inferredcites →https://doi.org/10.1016/j.bmc.2007.01.012openalex-snapshot

Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors

inferredcites →https://doi.org/10.1016/j.bmcl.2005.09.064openalex-snapshot

Synthesis and biological evaluation of 3-ethylidene-1,3-dihydro-indol-2-ones as novel checkpoint 1 inhibitors

inferredcites →https://doi.org/10.1016/j.bmcl.2006.01.028openalex-snapshot

Synthesis and biological evaluation of 1-(2,4,5-trisubstituted phenyl)-3-(5-cyanopyrazin-2-yl)ureas as potent Chk1 kinase inhibitors

inferredcites →https://doi.org/10.1016/j.bmcl.2006.03.059openalex-snapshot

4-(Aminoalkylamino)-3-benzimidazole-quinolinones as potent CHK-1 inhibitors

inferredcites →https://doi.org/10.1016/j.bmcl.2006.04.005openalex-snapshot

Discovery and SAR of oxindole–pyridine-based protein kinase B/Akt inhibitors for treating cancers

inferredcites →https://doi.org/10.1016/j.bmcl.2006.08.053openalex-snapshot

Development of 6-substituted indolylquinolinones as potent Chek1 kinase inhibitors

inferredcites →https://doi.org/10.1016/j.bmcl.2006.08.118openalex-snapshot

3-(Indol-2-yl)indazoles as Chek1 kinase inhibitors: Optimization of potency and selectivity via substitution at C6

inferredcites →https://doi.org/10.1016/j.bmcl.2007.07.051openalex-snapshot

Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors

inferredcites →https://doi.org/10.1016/j.bmcl.2007.09.007openalex-snapshot

Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase

inferredcites →https://doi.org/10.1016/j.bmcl.2008.12.076openalex-snapshot

Development of thioquinazolinones, allosteric Chk1 kinase inhibitors

inferredcites →https://doi.org/10.1016/j.jmb.2004.01.003openalex-snapshot

Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases

inferredcites →https://doi.org/10.1016/j.jmb.2004.02.015openalex-snapshot

Testing a Flexible-receptor Docking Algorithm in a Model Binding Site

inferredcites →https://doi.org/10.1016/j.jmgm.2010.05.008openalex-snapshot

Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

inferredcites →https://doi.org/10.1016/j.sbi.2008.01.004openalex-snapshot

Flexible ligand docking to multiple receptor conformations: a practical alternative

inferredcites →https://doi.org/10.1016/j.sbi.2009.12.004openalex-snapshot

Large conformational changes in proteins: signaling and other functions

inferredcites →https://doi.org/10.1016/j.str.2009.02.010openalex-snapshot

Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”

inferredcites →https://doi.org/10.1016/s0092-8674(00)80704-7openalex-snapshot

Implications for Chk1 Regulation: The 1.7 Å Crystal Structure of Human Cell Cycle Checkpoint Kinase Chk1

inferredcites →https://doi.org/10.1016/s1535-6108(03)00110-7openalex-snapshot

Chk1 and Chk2 kinases in checkpoint control and cancer

inferredcites →https://doi.org/10.1021/bi900258vopenalex-snapshot

Characterization of the CHK1 Allosteric Inhibitor Binding Site

inferredcites →https://doi.org/10.1021/ci0341619openalex-snapshot

Identification of a Minimal Subset of Receptor Conformations for Improved Multiple Conformation Docking and Two-Step Scoring

inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

inferredcites →https://doi.org/10.1021/ci100015jopenalex-snapshot

ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers

inferredcites →https://doi.org/10.1021/ci8002254openalex-snapshot

Protein−Ligand Docking against Non-Native Protein Conformers

inferredcites →https://doi.org/10.1021/ci8003732openalex-snapshot

Consistent Improvement of Cross-Docking Results Using Binding Site Ensembles Generated with Elastic Network Normal Modes

inferredcites →https://doi.org/10.1021/ci9003943openalex-snapshot

Recipes for the Selection of Experimental Protein Conformations for Virtual Screening

inferredcites →https://doi.org/10.1021/ci900407copenalex-snapshot

Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments

inferredcites →https://doi.org/10.1021/ja042260copenalex-snapshot

Representing Receptor Flexibility in Ligand Docking through Relevant Normal Modes

inferredcites →https://doi.org/10.1021/jm048972vopenalex-snapshot

Unveiling the Full Potential of Flexible Receptor Docking Using Multiple Crystallographic Structures

inferredcites →https://doi.org/10.1021/jm049022copenalex-snapshot

Structure-Based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein−Ligand Affinity

inferredcites →https://doi.org/10.1021/jm049756popenalex-snapshot

Soft Docking and Multiple Receptor Conformations in Virtual Screening

inferredcites →https://doi.org/10.1021/jm050554iopenalex-snapshot

Protein Structures in Virtual Screening: A Case Study with CDK2

inferredcites →https://doi.org/10.1021/jm060999mopenalex-snapshot

Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps

inferredcites →https://doi.org/10.1021/jm8001197openalex-snapshot

Ensemble-Based Virtual Screening Reveals Potential Novel Antiviral Compounds for Avian Influenza Neuraminidase

inferredcites →https://doi.org/10.1021/jm900314jopenalex-snapshot

Identification of Inhibitors of Checkpoint Kinase 1 through Template Screening

inferredcites →https://doi.org/10.1021/jm901132vopenalex-snapshot

Selectively Nonselective Kinase Inhibition: Striking the Right Balance

inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot

Virtual screening of chemical libraries

inferredcites →https://doi.org/10.1038/nrc1296openalex-snapshot

Targeting the checkpoint kinases: chemosensitization versus chemoprotection

inferredcites →https://doi.org/10.1038/sj.bjc.6604208openalex-snapshot

G2 checkpoint abrogation and checkpoint kinase-1 targeting in the treatment of cancer

inferredcites →https://doi.org/10.1074/jbc.m201233200openalex-snapshot

Structural Basis for Chk1 Inhibition by UCN-01

inferredcites →https://doi.org/10.1126/science.1096361openalex-snapshot

The Many Roles of Computation in Drug Discovery

inferredcites →https://doi.org/10.1158/1078-0432.ccr-06-2793openalex-snapshot

Targeting Checkpoint Kinase 1 in Cancer Therapeutics

inferredcites →https://doi.org/10.1517/13543770802653622openalex-snapshot

Checkpoint kinase inhibitors: a review of the patent literature

inferredcites →https://doi.org/10.2174/092986710791233698openalex-snapshot

Targeting the DNA Double Strand Breaks Repair for Cancer Therapy

inferredcites →https://doi.org/10.2174/092986710791859333openalex-snapshot

Non-ATP Competitive Protein Kinase Inhibitors

inferredcites →https://doi.org/10.2174/1381612033454595openalex-snapshot

Conformational Flexibility Models for the Receptor in Structure Based Drug Design

inferredcites →https://doi.org/10.2174/156802610790232279openalex-snapshot

Emerging Methods for Ensemble-Based Virtual Screening

inferredcites →https://doi.org/10.2174/187152006777698132openalex-snapshot

Chk1 Inhibitors for Novel Cancer Treatment

What points at this work

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

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Latest developments in molecular docking: 2010–2011 in review

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Combining Computational and Experimental Methods for Identifying Molecular Targets of Phytochemicals

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Structure-Based Computational Approaches for Small-Molecule Modulation of Protein-Protein Interactions

inferred← citeshttps://doi.org/10.1007/s10822-015-9877-9openalex-snapshot

Statistical analysis of EGFR structures’ performance in virtual screening

inferred← citeshttps://doi.org/10.1007/s10822-017-0048-zopenalex-snapshot

A cross docking pipeline for improving pose prediction and virtual screening performance

inferred← citeshttps://doi.org/10.1007/s11033-014-3384-2openalex-snapshot

An exhaustive yet simple virtual screening campaign against Sortase A from multiple drug resistant Staphylococcus aureus

inferred← citeshttps://doi.org/10.1007/s12551-013-0130-2openalex-snapshot

Receptor–ligand molecular docking

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Bicyclic 6-6 Systems: Other Four Heteroatoms 2:2

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Virtual screening strategies: Recent advances in the identification and design of anti-cancer agents

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Inexpensive Method for Selecting Receptor Structures for Virtual Screening

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Protein Flexibility in Docking-Based Virtual Screening: Discovery of Novel Lymphoid-Specific Tyrosine Phosphatase Inhibitors Using Multiple Crystal Structures

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Ensemble-Based Virtual Screening Led to the Discovery of New Classes of Potent Tyrosinase Inhibitors

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SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00749openalex-snapshot

The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening

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Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical Method for Generating Druggable Protein Conformations

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Docking Screens for Novel Ligands Conferring New Biology

inferred← citeshttps://doi.org/10.1021/bi500374topenalex-snapshot

Concerted Dynamic Motions of an FABP4 Model and Its Ligands Revealed by Microsecond Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/ci300040copenalex-snapshot

Novel Inhibitor Discovery through Virtual Screening against Multiple Protein Conformations Generated via Ligand-Directed Modeling: A Maternal Embryonic Leucine Zipper Kinase Example

inferred← citeshttps://doi.org/10.1021/ci3001088openalex-snapshot

ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather than a Single Leader

inferred← citeshttps://doi.org/10.1039/c4mb00449copenalex-snapshot

Computational studies on the binding mechanism between triazolone inhibitors and Chk1 by molecular docking and molecular dynamics

inferred← citeshttps://doi.org/10.1371/journal.pone.0075992openalex-snapshot

Ligand Pose and Orientational Sampling in Molecular Docking

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Understanding the challenges of protein flexibility in drug design

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