De Novo Drug Design Algorithms
(Redirected from Draft:De Novo Drug Design Algorithms)
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
[edit]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
[edit]References
[edit]- ^ Moon, Joseph B.; Howe, W.Jeffrey (January 1990). "3D database searching and de novo construction methods in molecular design". Tetrahedron Computer Methodology. 3 (6): 697–711. doi:10.1016/0898-5529(90)90168-8.
- ^ 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. PMID 35339849.
- ^ Crucitti, Davide; Pérez Míguez, Carlos; Díaz Arias, José Ángel; Fernandez Prada, Diego Beltrán; Mosquera Orgueira, Adrián (25 January 2024). "De novo drug design through artificial intelligence: an introduction". Frontiers in Hematology. 3. doi:10.3389/frhem.2024.1305741.
- ^ Tang, Yidan; Moretti, Rocco; Meiler, Jens (25 March 2024). "Recent Advances in Automated Structure-Based De Novo Drug Design". Journal of Chemical Information and Modeling. 64 (6): 1794–1805. doi:10.1021/acs.jcim.4c00247. PMC 10966644. PMID 38485516.