The 3D shape of a free ligand is a crucial feature for its molecular recognition by the desired biomolecule and affinity to the binding site. Higher three-dimensionality (3D) of hit compounds in HTS has been shown to correlate with their successful passage of various clinical development stages.
To follow this trend, Life Chemicals has created a proprietary collection of non-planar screening compounds with diverse and well-developed 3D shapes:
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3D-shaped Diversity Compound Library 22,700 drug-like screening compounds selected from our HTS Compound Collection by applying rigorous cut-offs of physicochemical parameters, the plane of best fit (PBF), or principal moments of inertia (PMI) metrics |
3D-Pharmacophore-based Screening Library 8,700 structurally diverse molecules based on privileged 3D scaffolds and selected in accordance with 3-centered pharmacophore hypotheses |
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Fsp³-enriched Screening Compound Library 51,000 sp3-rich non-flat screening compounds with Fsp3 cut-off > 0.45 and drug-like physicochemical parameters |
3,100 fragments that fit the Rule of Three and PMI cutoffs, representing a variety of 3D-shaped molecules |
Custom compound selection based on specific parameters can be performed on request. Cherry-picking is also available for your convenience.
Please, contact us at marketing@lifechemicals.com for any details and quotations.
Representative compounds from different 3D-focused Screening Libraries
