Designing active template molecules by combining computational de novo design and human chemist's expertise.

  title={Designing active template molecules by combining computational de novo design and human chemist's expertise.},
  author={Eric-Wubbo Lameijer and Reynier A. Tromp and Ronald F Spanjersberg and Johannes Brussee and Adriaan P. IJzerman},
  journal={Journal of medicinal chemistry},
  volume={50 8},
We used a new software tool for de novo design, the "Molecule Evoluator", to generate a number of small molecules. Explicit constraints were a relatively low molecular weight and otherwise limited functionality, for example, low numbers of hydrogen bond donors and acceptors, one or two aromatic rings, and a small number of rotatable bonds. In this way, we obtained a collection of scaffold- or templatelike molecules rather than fully "decorated" ones. We asked medicinal chemists to evaluate the… 

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