Relating protein pharmacology by ligand chemistry

Article Abstract:

A complementary technique that quantitatively groups and relates proteins based on the chemical similarity of their ligands is reported. The predictions and subsequent experimental observations show that methadone, emetine and loperamide act as muscarinic M3, adrenergic [alpha]2 and neurokinin NK2 antagonists suggesting that at least some of the predicted relationships merit investigation.

Protein research, Ligands, Ligands (Chemistry), Pharmacology

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High-throughout biochemistry heats up

Article Abstract:

The technology called high-throughput thermodynamic measurements, so called enthalpy arrays, which enables high-throughput biochemistry and drug screening, is detailed. It provides a universal approach for the analysis of protein catalysis and ligand interactions.

Drugs, Biotechnology industry, Biotechnology industries, Technology application

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No free energy lunch

Article Abstract:

Scientists have used physics-based simulations of protein structures for predicting binding affinities. The geometries of protein complexes are refined by calculation using the full energy function.

Models, Protein binding, Electrostatics

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