De Novo Drug Design Algorithms
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De novo drug design is a specialized approach within drug discovery, focusing on the creation of molecular structures with drug-like properties that are distinct from existing therapeutic agents. Unlike traditional drug development, which iteratively modifies known molecules, de novo methods generate novel structures from scratch, leveraging either rational or random approaches.[1][2][3]
This technique often utilizes detailed information about the target structure and known binders to generate new patterns of binding.[4]
List of Algorithms
The table below provides a list of algorithms designed for de novo drug design.
| Article Name | DOI | Publication Date |
|---|---|---|
| LigBuilder | 10.1007/S0089400060498 | 2000-08-01 |
| LigBuilder2 | 10.1021/CI100350U | 2011-05-03 |
| LigBuilder3 | 10.3389/FCHEM.2020.00142 | 2020-02-28 |
| Popova-Tropsha | 10.1126/SCIADV.AAP7885 | 2018-07 |
| LigDream | 10.1021/ACS.JCIM.8B00706 | 2019-02-28 |
| MEGA | 10.1186/1752-153X-3-S1-P22 | 2009 |
| GroupBuild | 10.1021/JM00064A003 | 1993-06-01 |
| Li-Liu | 10.1186/S13321-018-0287-6 | 2018-07-24 |
| MoGADdrug | 10.2174/1573409916666200620194143 | 2020-06-20 |
| Polykovskiy-Kadurin | 10.1021/ACS.MOLPHARMACEUT.8B00839 | 2018-09-19 |
| Ligand | 10.1063/1.47765 | 1995 |
| DeepScaffold | 10.1021/ACS.JCIM.9B00727 | 2019-12-20 |
| reinvent-scaffold-decorator | 10.26434/CHEMRXIV.11638383 | 2020-01-21 |
| GenStar | 10.1007/BF00141573 | 1993-02-01 |
| REINVENT 2.0 | 10.1021/ACS.JCIM.0C00915 | 2020-10-29 |
| Masek | 10.1021/ACS.JCIM.5B00697 | 2016-03-31 |
| moo-denovo | 10.1021/ACS.JCIM.0C00517 | 2020-08-26 |
See also
References
- ^ Schmoldt, A.; Benthe, H. F.; Haberland, G. (1 September 1975). "Digitoxin metabolism by rat liver microsomes". Biochemical Pharmacology. 24 (17): 1639–1641. doi:10/cdsgkb.
{{cite journal}}: Check|doi=value (help) - ^ Martinelli, Dominic D. (June 2022). "Generative machine learning for de novo drug discovery: A systematic review". Computers in Biology and Medicine. 145: 105403. doi:10.1016/j.compbiomed.2022.105403.
- ^ Schmoldt, A.; Benthe, H. F.; Haberland, G. (1 September 1975). "Digitoxin metabolism by rat liver microsomes". Biochemical Pharmacology. 24 (17): 1639–1641. doi:10/gtfzh6. PMID 10.
{{cite journal}}: Check|doi=value (help) - ^ Schmoldt, A.; Benthe, H. F.; Haberland, G. (1 September 1975). "Digitoxin metabolism by rat liver microsomes". Biochemical Pharmacology. 24 (17): 1639–1641. doi:10/gtnhjx.
{{cite journal}}: Check|doi=value (help)