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Lead-like Screening Compound Library

It has universally been known that drug design and discovery workflow is particularly long and expensive. It often starts with hit identification in screening campaigns, followed by medicinal chemistry efforts in hit-to-lead optimization to produce active, safe, and novel drug candidates. Obviously, there is a rapidly growing need for attractive lead-like compounds matching all modern parameters for the design of drug-like molecules of pharmaceutical interest.

Striving to optimize drug discovery effectiveness, our R & D team spares no effort to create innovative and most potent lead-like and drug-like screening compounds that trigger the generation of highly valuable data for screening programs (HTS, HCS, FBDD).

We have prepared a comprehensive Screening Set of over 32,400 lead-like screening molecules, first and foremost proceeding from the fact that structurally-diverse screening compounds with lower MW, lower lipophilicity, and fewer hydrogen bonds allow the  identification of H2L optimization products that are more likely to have favorable drug-like properties and enhanced target affinity and selectivity.

Key features

  • Novel and structurally-diverse molecules synthesized in-house
  • Only drug-like compounds: the Lipinski's Rule of Five and Veber criteria compliant
  • No PAINS (A, B, C families), toxic, reactive, and unstable compounds
  • No compounds containing any atom other than C, H, O, N, S or F, Cl, Br
  • Over 90 % purity confirmed by LCMS and/or NMR data
  • Hit re-supply, product scale-up
  • Chemoinformatics assistance
  • Compound library design and combinatorial synthesis based on found hits
  • Competitive pricing and convenient terms

The compound selection can be customized based on your requirements, cherry-picking is available.

Please, contact us at for any additional information and price quotations.

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Compound selection

The Life Chemicals HTS Compound Collection was filtered, using specific physicochemical parameters derived from available literature (Table 1).

The PAINS filter together with our in-house developed toxicophore and undesired functionalities MedChem filters were also applied. The resulting Screening Library of over 32,400 has been evaluated to exclude simple reagents and trivial chemotypes. The compound distribution for individual physicochemical parameters is illustrated in Figure 1.

The selected screening compounds possess slightly decreased values of physicochemical parameters (molecular weight, a total number of rotatable bonds, hydrogen bond donors and acceptors), which essentially expands potential chemical space for further lead optimization.

Table 1. Physicochemical parameters used for screening compound selection

Parameter MW ClogP H-donors H-acceptors Rotatable bonds Aliphatic or aromatic rings
Selection range 160 - 400 -1 - 4 ≤ 4 ≤ 8 ≤ 8 1 - 4
Average range 359.70 4.72 1.21 3.14 4.76 3.35

Figure 1. Compound distribution by the key physicochemical parameters inside the Lead-like Screening Compound Library.

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