Computational Chemistry

Advantages of 3D-shape of ligands in drug discovery

Rapidly developing structure-based drug design (SBDD) is mainly based on various computational techniques, which allow for the automation and acceleration of the drug design workflow. Life Chemicals offers its proprietary collection of 3D-shaped and Fsp3-enriched screening compounds for efficient drug discovery.

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07 september 2022, 15:22    Svitlana Kondovych Computational Chemistry

Measuring Structural Diversity for Screening Compound Libraries

Research efforts that seek to prioritize the selection of screening compound libraries or sub-libraries for experimental evaluation can take advantage of chemical diversity to increase the probability of finding new scaffolds.

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27 july 2022, 17:23    Andrew Golub Computational Chemistry

Compound solubility measurements for early drug discovery

Solubility affects various physicochemical characteristics of compounds, such as adsorption and bioavailability, hence solubility data is critical for the successful flow of drug development studies.

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31 may 2022, 13:06    Svitlana Kondovych Computational Chemistry

Importance of ADME/Tox in Early Drug Discovery

The drug candidates have a high attrition rate as they often fail to show the anticipated efficacy, or are found to pose unacceptable risks to human health. This is why studying ADME/Tox is crucial in drug discovery and development. At Life Chemicals, we provide an array of In Vitro ADMET Tests as a part of our early drug discovery portfolio.

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21 january 2022, 16:18    Andrew Golub Computational Chemistry

Fragment-based Lead Preparation in Drug Discovery and Development

FBDD is a powerful approach in drug design. To identify the fragment hits, various screening methods are employed. Transformation of the promising fragments into larger ligands with higher affinity and activity against the target (hit-to-lead optimization) can be realized via several strategies.

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09 december 2021, 14:29    Svitlana Kondovych Computational Chemistry
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