Novel Collection of 3D Screening Libraries

October 19, 2021

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:

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

Fsp³-enriched Screening Compound Library

51,000 sp3-rich non-flat screening compounds with Fsp3 cut-off > 0.45 and drug-like physicochemical parameters

3D-shaped Fragment Library

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 for any details and quotations.

Representative compounds from different 3D-focused Screening Libraries

Representative compounds from different 3D-focused Screening Libraries

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