Reported is the negative log of the sampling efficiency of ligand binding modes within 2.0 Å RMSD of the bioactive ligand conformation within the experimental structure as measured over the ligand hea

Figshare2015-12-02 更新40

Target-Based Evaluation of “Drug-Like” Properties and Ligand Efficiencies

药物分子设计

配体性能评估

Physicochemical descriptors commonly used to define “drug-likeness” and ligand efficiency measures are assessed for their ability to differentiate marketed drugs from compounds reported to bind to the

Figshare2021-05-13 更新20

Docking results for the FINDSITE LHM dataset in terms of ligand heavy atom RMSD from the crystal structure.

分子对接

配体性能评估

RMSD values are reported for three subsets comprising ligands with different anchor region coverage. *Target ligand covers ≥90% of the anchor functional

NIAID Data Ecosystem40

Bioactivity measurements for allosteric and non-allosteric compounds.

药物化学筛选

配体性能评估

A threshold of 6 log units was used to classify compounds as ‘active’. Abbreviations: MAD – Median Average Deviation, LE – Ligand Efficiency (kcal/mol per non-hydrogen atom), NBEI – Normalized Binding

Figshare2015-12-02 更新20

Activities of docked ligands.

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