Using ligand-mapping simulations to design a ligand selectively targeting a cryptic surface pocket of polo-like kinase 1

Discovery of CNS Penetrant SOS1 Inhibitors for the Treatment of KRAS-Dependent Cancers.

Journal of medicinal chemistry·2026

Molecular Basis of c‑MET Inhibition by Approved Small Molecule Drugs: A Structural Perspective.

ACS medicinal chemistry letters·2026

Discovery and Characterization of Diverse Non-nucleotide Inhibitors of DNPH1 Using an Integrated Hit Finding Strategy.

ACS medicinal chemistry letters·2026

Discovery and Optimization of a Non-Nucleoside-Based Series of Inhibitors of 2'-Deoxynucleoside 5'-Monophosphate Glycosidase (DNPH1).

Journal of medicinal chemistry·2025

Use of Direct-to-Biology Strategies for the Discovery of 2'-Deoxynucleoside 5'-Monophosphate N-Glycosidase (DNPH1) PROTACs.

Journal of medicinal chemistry·2025

High-density Phenotype Data of Intermediate Phenotypes Associated with Stalk Lodging Resistance in Maize.

Scientific data·2025

Direct Observation of Radical-Mediated Oxide-to-Alloy Transformation in Solution Under Pulsed Laser Irradiation.

Angewandte Chemie (International ed. in English)·2026

Asymmetrically Coordinated p-Block Aluminum Single-Atom Sites for Stable Na─S Batteries.

Angewandte Chemie (International ed. in English)·2026

Reprocessable, Creep-Resistant and Fully Biobased Thermosets for Power Semiconductor Packaging.

Angewandte Chemie (International ed. in English)·2026

One-Step Intermolecular Oxidative Coupling and Cyclodehydration Strategy for Pure-Green B,N,O-Embedded Hetero[9]Helicene Emitter.

Angewandte Chemie (International ed. in English)·2026

Homogeneous Positive Surface Charge via Interfacial Amino-yne Polymerization for Efficient Li+/Mg2+ Separation.

Angewandte Chemie (International ed. in English)·2026

Windmill-Type π-Extension Within Donor Moiety of Covalent Organic Framework Boosts Overall Photocatalytic Hydrogen Peroxide Production.

Angewandte Chemie (International ed. in English)·2026

Efficient discovery of new medicine formulations using a semi-self-driven robotic formulator.

Digital discovery·2026

Evaluation of the Therapeutic Potential of Natural Peptides Against Hemagglutinin-Esterase of Bovine Coronavirus Based on Molecular Dynamics Simulation Studies.

Veterinary medicine international·2026

In silico analysis of MALAT1 and H19 lncRNA interactions with the diabetes-related proteins ASK1 and YAP1.

In silico pharmacology·2026

DDA: a traceable multi-agent framework for automated structure-based drug design.

Frontiers in chemistry·2026

Linker Optimization of cMYC RIBOTAC for Efficient cMYC Modulation.

ChemMedChem·2026

Design, Synthesis, In Vitro Biological Evaluation, and In Silico Studies of Novel Imidazo[4,5-b]Pyridine-Acrylonitrile-Based Derivatives as VEGFR-2 Inhibitors Against Breast Cancer and Hepatocellular Carcinoma.

Drug development research·2026

Related Experiment Videos

Using ligand-mapping simulations to design a ligand selectively targeting a cryptic surface pocket of polo-like

Related Concept Videos

Discovery of CNS Penetrant SOS1 Inhibitors for the Treatment of KRAS-Dependent Cancers.

Molecular Basis of c‑MET Inhibition by Approved Small Molecule Drugs: A Structural Perspective.

Discovery and Characterization of Diverse Non-nucleotide Inhibitors of DNPH1 Using an Integrated Hit Finding Strategy.

Discovery and Optimization of a Non-Nucleoside-Based Series of Inhibitors of 2'-Deoxynucleoside 5'-Monophosphate Glycosidase (DNPH1).

Use of Direct-to-Biology Strategies for the Discovery of 2'-Deoxynucleoside 5'-Monophosphate N-Glycosidase (DNPH1) PROTACs.

High-density Phenotype Data of Intermediate Phenotypes Associated with Stalk Lodging Resistance in Maize.

Direct Observation of Radical-Mediated Oxide-to-Alloy Transformation in Solution Under Pulsed Laser Irradiation.

Asymmetrically Coordinated p-Block Aluminum Single-Atom Sites for Stable Na─S Batteries.

Reprocessable, Creep-Resistant and Fully Biobased Thermosets for Power Semiconductor Packaging.

One-Step Intermolecular Oxidative Coupling and Cyclodehydration Strategy for Pure-Green B,N,O-Embedded Hetero[9]Helicene Emitter.

Homogeneous Positive Surface Charge via Interfacial Amino-yne Polymerization for Efficient Li+/Mg2+ Separation.

Windmill-Type π-Extension Within Donor Moiety of Covalent Organic Framework Boosts Overall Photocatalytic Hydrogen Peroxide Production.

Efficient discovery of new medicine formulations using a semi-self-driven robotic formulator.

Evaluation of the Therapeutic Potential of Natural Peptides Against Hemagglutinin-Esterase of Bovine Coronavirus Based on Molecular Dynamics Simulation Studies.

In silico analysis of MALAT1 and H19 lncRNA interactions with the diabetes-related proteins ASK1 and YAP1.

DDA: a traceable multi-agent framework for automated structure-based drug design.

Linker Optimization of cMYC RIBOTAC for Efficient cMYC Modulation.

Design, Synthesis, In Vitro Biological Evaluation, and In Silico Studies of Novel Imidazo[4,5-b]Pyridine-Acrylonitrile-Based Derivatives as VEGFR-2 Inhibitors Against Breast Cancer and Hepatocellular Carcinoma.

Related Experiment Videos

Using ligand-mapping simulations to design a ligand selectively targeting a cryptic surface pocket of polo-like...

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Using ligand-mapping simulations to design a ligand selectively targeting a cryptic surface pocket of polo-like