De Novo Drug Design Algorithms
Jump to navigation
Jump to search
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 | edit source]The table below provides a list of algorithms designed for de novo drug design.
| Article Name | DOI | Publication Date |
|---|---|---|
| LigBuilder | ||
| LigBuilder2 | ||
| LigBuilder3 | ||
| Popova-Tropsha | ||
| LigDream | ||
| MEGA | ||
| GroupBuild | ||
| Li-Liu | ||
| MoGADdrug | ||
| Polykovskiy-Kadurin | ||
| Ligand | ||
| DeepScaffold | ||
| reinvent-scaffold-decorator | ||
| GenStar | ||
| REINVENT 2.0 | ||
| Masek | ||
| moo-denovo |
See also
[edit | edit source]References
[edit | edit source]- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).