LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design

  title={LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design},
  author={Renxiao Wang and Yinghui Gao and Luhua Lai},
  journal={Molecular modeling annual},
We have developed a new multi-purpose program, LigBuilder, for structure-based drug design. Within the structural constraints of the target protein, LigBuilder builds up ligands step by step using a library of organic fragments. Various operations, such as growing, linking, and mutation, have been implemented to manipulate molecular structures. The user can choose either growing or linking strategies for ligand construction and a genetic algorithm is adopted to control the whole construction… Expand

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