multiple copy simultaneous search(English)

• advances in the fields of combinatorial chemistry and high-throughput screening have created a strong demand for computational methods for designing combinatorial libraries. Several computational and database tools aid in the design of such libraries. These include tools for reaction planning, scaffold selection, reagent searching, reagent diversification and virtual screening. Given a pharmacophore hypothesis a novel reaction was based on a virtual library design method, providing a systematic approach for reaction and reagent selection that will eventually lead to a combinatorial compound library satisfying the pharmacophoric geometry. Similarly, given the 3D structure of the protein-ligand complex (from X-ray or NMR), one can generate a pharmacophore hypothesis which can be used for a library design
• HTS, NMR, Xray
• Biochemistry, Paradigm or theory
• https://doi.org…1999-0719.ch015