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Mapping the avoid-ome: a systematic open-science approach to predictive ADMET.

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Journal of chemical information and modeling·2026

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Structure-based discovery of selective vaccinia-related kinase 1 inhibitors and fluorogenic active-site probes.

The Journal of biological chemistry·2026

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A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Journal of chemical information and modeling·2026

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Structure-Guided Design of Potent and Selective Covalent Inhibitors Targeting the SARS-CoV-2 Papain-like Protease.

Journal of medicinal chemistry·2026

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Discovery of novel perillyl and myrtenyl nucleobase conjugates as dual anti-Alzheimer and antimicrobial agents.

Molecular diversity·2026

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Integrative network pharmacology and molecular modelling identify taxifolin as a potential modulator of melatonin receptor MT1 in mood disorders.

Molecular diversity·2026

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Design, synthesis and biological evaluations of novel VEGFR-2 inhibitors based on Fruquintinib and Cabozantinib.

Molecular diversity·2026

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Integrative subtractive genomics and molecular dynamics-based approach for drug repurposing against female genital tuberculosis.

Molecular diversity·2026

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Design, synthesis, and biological evaluation of novel isobenzofuran-1(3H)-one derivatives with antioxidant properties and improved oral bioavailability.

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Benchmarking docking and ML re-scoring screening performance for KRAS G12D in pancreatic cancer.

Molecular diversity·2026

Related Experiment Videos

Filtering databases and chemical libraries

Related Concept Videos

Mapping the avoid-ome: a systematic open-science approach to predictive ADMET.

The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling.

Structure-based discovery of selective vaccinia-related kinase 1 inhibitors and fluorogenic active-site probes.

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

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Structure-Guided Design of Potent and Selective Covalent Inhibitors Targeting the SARS-CoV-2 Papain-like Protease.

Discovery of novel perillyl and myrtenyl nucleobase conjugates as dual anti-Alzheimer and antimicrobial agents.

Integrative network pharmacology and molecular modelling identify taxifolin as a potential modulator of melatonin receptor MT1 in mood disorders.

Design, synthesis and biological evaluations of novel VEGFR-2 inhibitors based on Fruquintinib and Cabozantinib.

Integrative subtractive genomics and molecular dynamics-based approach for drug repurposing against female genital tuberculosis.

Design, synthesis, and biological evaluation of novel isobenzofuran-1(3H)-one derivatives with antioxidant properties and improved oral bioavailability.

Benchmarking docking and ML re-scoring screening performance for KRAS G12D in pancreatic cancer.

Related Experiment Videos

Filtering databases and chemical libraries

Related Concept Videos

Related Articles

Mapping the avoid-ome: a systematic open-science approach to predictive ADMET.

The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling.

Structure-based discovery of selective vaccinia-related kinase 1 inhibitors and fluorogenic active-site probes.

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Blind Challenges Let Us See the Path Forward for Predictive Models.

Structure-Guided Design of Potent and Selective Covalent Inhibitors Targeting the SARS-CoV-2 Papain-like Protease.

Discovery of novel perillyl and myrtenyl nucleobase conjugates as dual anti-Alzheimer and antimicrobial agents.

Integrative network pharmacology and molecular modelling identify taxifolin as a potential modulator of melatonin receptor MT1 in mood disorders.

Design, synthesis and biological evaluations of novel VEGFR-2 inhibitors based on Fruquintinib and Cabozantinib.

Integrative subtractive genomics and molecular dynamics-based approach for drug repurposing against female genital tuberculosis.

Design, synthesis, and biological evaluation of novel isobenzofuran-1(3H)-one derivatives with antioxidant properties and improved oral bioavailability.

Benchmarking docking and ML re-scoring screening performance for KRAS G12D in pancreatic cancer.