File S1 - Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling

Molecular descriptors used in the PCA of small organic molecules. Re-testing of the representative set of compounds that were identified as non-binders to AChE in the HTS. Model statistics for the significant principal components. The lowest RMSD values among the five highest ranked docking poses after re-scoring. The lowest RMSD values among the ten highest ranked docking poses after re-scoring. Scree-plot (eigenvalue vs. principal component) of eight components. Score plot (PC5). Loading plots (PC1–PC5). Distribution of the hits subjected to crystallization trials in the score plots (PC1–PC4). Overlay of C5685 docking poses with the X-ray crystal ligand. (DOC)