Tags :CCG MOE v2014.0901

MOE Project for Organizing SBDD Data• Create SBDD project databases with automated protocols• Align and prepare protein structural databases containing surfaces, maps & descriptors• Enrich homology modeling and loop searching with specialized protein family databases Focused Protein and Antibody Libraries – Virtual Phage Display• Calculate frequency and probability of amino acids at residue mutation sites• Reduce the mutation space with mutation probability scoring• Enrich the number of actives through stability and affinity scoring Quantum Mechanical Refinement of Conformations and Energy Minimization• Rapidly generate MM conformations and refine with QM• Apply a new robust multi-stage automatic QM refinement protocol for Gaussian• Calculate accurate geometries and energetics through MOE/web SOAP functions for QM Template Forced Docking and Molecular Superposition• Select a ligand...