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51. MOESM1 of Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases

Author

Kalash, Leen, Val, Cristina, Jhonny Azuaje, Loza, María, Svensson, Fredrik, Azedine Zoufir, Mervin, Lewis, Ladds, Graham, Brea, José, Glen, Robert, Sotelo, Eddy, and Bender, Andreas

Subjects
3. Good health
Abstract

Additional file 1. Supplementary data describing substructural analysis of extracted ChEMBL compounds, statistical analysis of enriched target prediction of RECAP compounds, separation in medians of active/inactive docking score distributions for the docking models, computed logP and tPSA values and selectivity profiling data for compounds 1–25, docking parameters used, scripts for compound extraction from the ChEMBL database, computation of Mann–Whitney test and F1 scores.

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