Chemical Computing Group

MOE integrates tools for computer-assisted drug discovery

Explore MOE's functionality in the following areas:

	Pharmacophore Discovery Scaffold Replacement Pharmacophore Elucidation Pharmacophore Search High Throughput Conformational Analysis Pharmacophore Query Editor Pharmacophore Consensus		Structure-Based Design Active Site Detection Ligand:Protein Interaction Diagrams Molecular Surfaces and Maps Protonate3D Ligand-Receptor Docking Multi-Fragment Search LigX : Ligand Explorer
	Protein Modeling & Bioinformatics Protein Structure & Family Databases Fold Identification Structural Family Analysis Mutation & Rotamer Exploration Multiple Alignment Homology Modeling Structural Quality Assessment		Cheminformatics & QSAR SD Pipeline Command Line Tools Tautomer and Titration Enumeration Molecular Descriptors Similarity, Diversity & Fingerprints High Throughput Conformational Search QSAR/QSPR Predictive Modeling Consensus Modeling
	Medicinal Chemistry Applications MOE/web LigX : Ligand Explorer Ligand:Protein Interaction Diagrams Molecular Surfaces and Maps Scaffold Replacement Molecular Descriptors Flexible Alignment of Small Molecules		High Throughput Discovery VSA Descriptors HTS-Binary QSAR Focused Combinatorial Library Design Diverse Combinatorial Library Design Combinatorial Library Enumeration RECAP Analysis and Synthesis
	Molecular Modeling & Simulations Builders & Data Import/Export Molecular Mechanics & Dynamics Implicit Solvent Electrostatics Conformational Analysis Flexible Alignment of Small Molecules Diffraction Simulation Quantum Calculations		Methods Development & Deployment Scientific Vector Language (SVL) Background Computing Cluster Computing Computer Platforms Java Subsystem MOE/web

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