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LeadIT: merge, link and optimize leads

  • merge / link and optimize leads
    ... two case studies.
  • case 1: Howard et al., JMC 49 1346 (2006)

    Load 2 molecules → chop 2 bonds → and hit [ReCore]

  • case 1: Howard et al., JMC 49 1346 (2006)

    An attractive solution comes out on rank 1 – within 1 second!

  • case 2: Sunesis/Erlanson et al., PNAS 2000 97 9367

  • case 2: Sunesis/Erlanson et al., PNAS 2000 97 9367

    The result is delivered in seconds sorted by quality of the fit!