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CombiGlide: Combinatorial technology and core hopping for lead discovery and optimization

CombiGlide combines accurate ligand-receptor scoring, clever combinatorial docking algorithms, and highly efficient core-hopping technology to design focused libraries and identify new scaffolds. These technologies greatly facilitate lead discovery and optimization efforts.

The Advantages of Computational Lead Optimization

The virtual chemical space that chemists are interested in is too large to be synthesized and screened, even using modern methods of combinatorial chemistry and robotic synthesis. Therefore, there is a real need for efficient and reliable methods to rationally select the optimal library members for synthesis. Additionally, once a promising lead compound is discovered, different core scaffolds as well as side-chain substitutions must be enumerated and examined to evaluate relative binding affinities towards a particular target. Accurate ligand-receptor scoring coupled with intelligent and efficient combinatorial docking and core-hopping methods can accelerate lead optimization and aid in designing the optimal, focused compound library for further synthesis.

Schrödinger's CombiGlide can flexibly vary the core or side-chain substitutions, creating virtual combinatorial libraries that may be screened for leads, identify novel scaffolds, or generate focused libraries in support of lead optimization efforts.