WP3
Chemioinfo, ADME-tox properties evaluation and validation
1. Calculate molecular properties of compound libraries including ADME –tox in silico studies
2. Measure molecular properties (pK, logP, solubility, membrane permeability, Ligand efficiency, promiscuous inhibition properties, albumin binding…).
3. Data analysis, scoring the experimental versus in silico data, comparative scoring, software implementation through appropriate algorithm.
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WP SCHEME
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