LigBuilder 2: A Practical de Novo Drug Design Approach

  title={LigBuilder 2: A Practical de Novo Drug Design Approach},
  author={Yaxia Yuan and Jianfeng Pei and Luhua Lai},
  journal={Journal of chemical information and modeling},
  volume={51 5},
We have developed a new version (2.0) of the de novo drug design program LigBuilder. With LigBuilder 2.0, the synthesis accessibility of designed compounds can be analyzed, and a cavity detection procedure is implemented to detect the positions and shapes of the binding sites on the surface of a given protein structure and to quantitatively estimate drugability. Ligands are designed to best fit the detected cavities using a set of rules for evaluation. Drug-like and privileged fragments are… CONTINUE READING
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