SI_file01 contains detailed description of the methodology of: Preparation of small molecules, preparation of the protein structures, and molecular dynamics simulations.
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It also contains Table A for the active set chemotype clusters used for benchmarking, and Table B for the active set compounds used for benchmarking. It includes Table C showing the structures of Table 1. SI_file02 contains the SMILES of the active and decoy molecules.(ZIP)
创建时间：
2025-02-19
