What is it about?

In this study, we used computer simulations to search for potential new drugs. We focused on a specific protein called TDP1 and looked for chemicals that might work effectively against it. To do this, we used several different methods that help us predict how well different chemicals could interact with TDP1.

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Why is it important?

Potential for Future Drug Development: The top-ranked compounds identified in this study have the potential to become new drugs or serve as the basis for drug development. This can expand the range of treatment options available to patients and improve the quality of healthcare.


Activity Cliffs in Focused Libraries: Identifying these activity cliffs is crucial in drug discovery, as it allows researchers to make precise modifications to enhance a compound's effectiveness.

Dr. Said Moshawih
Universiti Brunei Darussalam

Read the Original

This page is a summary of: Identification and optimization of TDP1 inhibitors from anthraquinone and chalcone derivatives: consensus scoring virtual screening and molecular simulations, Journal of Biomolecular Structure and Dynamics, September 2023, Taylor & Francis,
DOI: 10.1080/07391102.2023.2256870.
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