All virtual screenings were performed by docking program PLANTS (version 1.1)27 . PLANTS combines an ant colony optimization algorithm with an empirical scoring function30 (link) for the prediction and scoring of binding poses in a protein structure. For each compound, 25 poses were calculated and scored by the chemplp scoring function at speed setting 2. The binding pocket of H1R was defined by the coordinates of the center of co-crystallized doxepin in the 3RZE structure and a radius of 10.8 Å (which is the maximum distance from the center defined by a 5 Å radius around doxepin). All other options of PLANTS were left at their default setting.
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High-Throughput Virtual Screening of H1R Ligands
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Other organizations : Vrije Universiteit Amsterdam, Scripps Research Institute, Japan Science and Technology Agency, Kyushu University, Imperial College London, Diamond Light Source, Kyoto University
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Variable analysis
independent variables
- Compounds docked using PLANTS (version 1.1)
- Binding poses predicted and scored by the chemplp scoring function
- The binding pocket of H1R was defined by the coordinates of the center of co-crystallized doxepin in the 3RZE structure and a radius of 10.8 Å
- All other options of PLANTS were left at their default setting
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