OVERVIEW
SPROUT-LeadOpt is the latest member of the SPROUT product line. SPROUT-LeadOpt aims to
help solve the problem of protein structure-based optimization of lead drug candidates,
within the constraints of the receptor, with synthetic considerations playing a
paramount role.
FUNCTIONS
- Importing and modifying a core, typically a structure known to bind to
a receptor site
- Generation of customized monomer libraries
- Optimization of hit compounds in two modes -
core extension and monomer replacement
CORE EXTENSION MODE
- Identification of reactive functional groups as possible extension points
- Adding monomers from a user-defined monomer library at the extension points via synthetic reactions
- Scoring the binding affinity of each core + monomer product to automatically select the best scored conformations
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MONOMER REPLACEMENT MODE
- Identification of monomers through retrosynthetic analysis
- Replacing the monomers by similar ones taken from a user-defined monomer library,
making use of a pre-built structure-based hierarchy of the monomers to improve efficiency
- Scoring the binding affinity of the modified structures
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Keymodule Ltd.
