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LeadIT: grow and evolve fragments, explore pockets

  • grow and evolve fragments / explore pockets
    ... an example application.

  • example: grow toward a π-stacking in BCl-2

    Abbott, Nature 435 (2005) 677

    2 vectors are needed for the query:
    a) One Exit Vector
    b) The π-interaction 'Pharm. Feature'

    A growing experiment is a child's play.

  • example: grow toward a π-stacking in BCl-2

    Abbott, Nature 435 (2005) 677

    ReCore delivers a great solution within seconds on a top rank!

  • example: grow toward a π-stacking in BCl-2

    Abbott, Nature 435 (2005) 677

    The new fragment (gray) is a perfect fit!