Mihalovits, Levente Márk and Szalai, Tibor Viktor and Bajusz, Dávid and Keserű, György Miklós (2024) Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries? JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64 (23). pp. 8963-8979. ISSN 1549-9596
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Abstract
The concept of DNA-encoded libraries (DELs) enables the experimental screening of billions of compounds simultaneously, offering an unprecedented boost in the coverage of chemical space. In parallel, however, dramatically increased access to supercomputers and a number of ultrahigh throughput virtual screening (uHTVS) tools have made screening of billionmembered virtual libraries available. Here, we investigate whether current, brute-force, or AI-enabled uHTVS approaches might constitute a computational alternative to DEL screening. While it is tempting to look at uHTVS as a computational analogue of DEL screening, we found specific advantages and limitations of both methodologies that suggest them being complementary rather than competitive.
| Item Type: | Article |
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| Additional Information: | Funding Agency and Grant Number: MSCA ITN ALLODD [956314]; Ministry of Culture and Innovation of Hungary [2020-1.1.2-PIACI-KFI-2020-00039]; National Research Development and Innovation Office of Hungary [K135150, FK146063, RRF-2.3.1-21-2022-00015]; Janos Bolyai Research Scholarship of the Hungarian Academy of Sciences; Governmental Information Technology Development Agency, Hungary Funding text: The authors received funding from the MSCA ITN "ALLODD" [grant no. 956314 to G.M.K.], the Ministry of Culture and Innovation of Hungary [grant no. 2020-1.1.2-PIACI-KFI-2020-00039], and the National Research Development and Innovation Office of Hungary [FK146063 to D.B., K135150 and PharmaLab (RRF-2.3.1-21-2022-00015) to G.M.K.]. D.B. was supported by the Janos Bolyai Research Scholarship of the Hungarian Academy of Sciences. We acknowledge the HPC time and support of the Governmental Information Technology Development Agency, Hungary. |
| Subjects: | Q Science / természettudomány > QD Chemistry / kémia |
| SWORD Depositor: | MTMT SWORD |
| Depositing User: | MTMT SWORD |
| Date Deposited: | 18 Sep 2025 12:40 |
| Last Modified: | 18 Sep 2025 12:40 |
| URI: | https://real.mtak.hu/id/eprint/224481 |
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