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Structure-Based Design
Active Site Detection & Visualization
Protein: Ligand Interaction Diagrams
Contact Statistics, Electrostatic, & Interaction Maps
Scaffold Replacement, Fragment Linking/Growing
Ligand-Receptor Docking
Multi-Fragment Search
BREED: 3D Ligand Generator
LigX: Ligand Optimization in Pocket
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Pharmacophore Discovery
Ligand & Structure-Based Query Editor
Partial Matches, SMARTS Patterns, Constraints, Shape
Custom Features, Boolean Expressions
Automatic Query Generation
High-Throughput Conformation Generation
Pharmacophore Search (.mdb, .oeb)
Linker & Lead-like Conformational Databases
Ligand & Structure-Based Scaffold Replacement
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Protein & Antibody Modeling
Protonate3D: Protonation State Prediction
Protein Structure, Family, & Fab Databases
Remote Homology & Fold Identification
Multiple Sequence/Structure Alignment & Analysis
Homology Modeling & Macromolecular Simulation
Knowledge-based Antibody Modeling
Mutation & Rotamer Exploration
Protein Geometry Quality Assessment
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Molecular Modeling & Simulations
MMFF, Amber, CHARMM Forcefields
Explicit or Implicit Solvent Models
Molecular Mechanics & Dynamics
Conformation Generation, Analysis, and Clustering
Molecular Surfaces & Electron Density Display
Non-linear Poisson-Boltzmann Electrostatics
Quantum and Semi-Empirical Calculations
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Cheminformatics & (HTS) QSAR
SD Command Tools for Pipeline Workflows
Washing, Filtering, Tautomer & Titration Enumeration
600+ Molecule Descriptors
PLS, PCR, Binary QSAR, & Recursive Partitioning
Similarity, Diversity, & Fingerprints
3D Conformer Generation from SMILES or 2D
Combinatorial Library Design
Automatic Publication-Quality 2D Depiction
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Medicinal Chemistry Applications
MOE/web: Web Browser Applications
Protein: Ligand Interaction Diagrams
Contact Statistics, Electrostatic, & Interaction Maps
LigX: Ligand Optimization in Pocket
Ligand & Structure-Based Scaffold Replacement
Multiple Molecule Flexible Alignment
Conformation Generation, Analysis, & Clustering
Synthetic Feasibility Descriptor
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Methods Development & Deployment
Scientific Vector Language (SVL)
Background (batch) & Cluster Computing
Platform Independent (Windows, Mac OS X, Linux, Unix)
URL (HTTP/FTP) & TCP-IP Sockets
Relational Database Connectivity (JDBC)
MOE/web: Web Browser Application Framework
Soap Server, KNIME nodes
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