What is LigX
LigX is a python module designed for ligand generation and extension within the binding site of a target molecule, following a fragment-based approach.
Highlights of the LigX
1. Synthetic Accessibility
During the fragment-linking process, LigX incorporates the concept of retrosynthetic analysis to ensure the synthetic accessibility of the generated molecules.
2. Structural Diversity
LigX employs a breadth-first search strategy to systematically explore a wider range of chemical space.
3. Generating Molecules as 3D Structures
LigX generate multiple compounds as a xyz file format. This ensures that the generated structure satisfies the structural requirements of the target protein. Furthermore, users can conduct subsequent more reliable evaluations (e.g. docking simulation and molecular dynamics simulation) based on this structure, allowing them to identify compounds that show both high affinity and synthetic feasibility from a large pool of candidates.
Access
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Source code
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Author
- Akira Katsuyama
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Contributor
- Kazuki Hoshi