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[交流] 【分享】Molecular Operating Environment v2007.09下载

Molecular Operating Environment 2007.09 | 700 MB

Molecular Operating Environment v2007.09 integrates tools for computer-assisted drug discovery. Explore MOE's functionality in the following areas: Pharmacophore Discovery, Protein Modeling & Bioinformatics Medicinal Chemistry Applications, Molecular Modeling & Simulations, Structure-Based Design, Cheminformatics & QSAR, and, High Throughput Discovery.

Pharmacophore Discovery
~~~~~~~~~~~~~~~~~~~~~~~~~
Scaffold Replacement
Pharmacophore Elucidation
Pharmacophore Search
High Throughput Conformational Analysis
Pharmacophore Query Editor
Pharmacophore Consensus

Protein Modeling & Bioinformatics
~~~~~~~~~~~~~~~~~~~~~~~~~
Protein Structure & Family Databases
Fold Identification
Structural Family Analysis
Mutation & Rotamer Exploration
Multiple Alignment
Homology Modeling
Structural Quality Assessment

Medicinal Chemistry Applications
~~~~~~~~~~~~~~~~~~~~~~~~~
MOE/web
LigX : Ligand Explorer
Ligand

rotein Interaction Diagrams
Molecular Surfaces and Maps
Scaffold Replacement
Molecular Descriptors
Flexible Alignment of Small Molecules

Molecular Modeling & Simulations
~~~~~~~~~~~~~~~~~~~~~~~~~
Builders & Data Import/Export
Molecular Mechanics & Dynamics: MOE contains an integrated multiprocessor forcefield engine with open parameterization. Parameters for AMBER '89/94/99, CHARMM22/27, MMFF94(s), OPLS-AA and Engh-Huber models are included with the distribution.
Implicit Solvent Electrostatics
Conformational Analysis
Flexible Alignment of Small Molecules
Diffraction Simulation
Quantum Calculations: MOE provides interfaces to popular ab initio, semi-empirical and density functional codes such as GAMESS, Gaussian, ADF, MOPAC and MOPAC 2007.

Structure-Based Design
~~~~~~~~~~~~~~~~~~~~~~~~~
Active Site Detection
Ligand

rotein Interaction Diagrams
Molecular Surfaces and Maps
Protonate3D
Ligand-Receptor Docking
Multi-Fragment Search
LigX : Ligand Explorer

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

High Throughput Discovery
~~~~~~~~~~~~~~~~~~~~~~~~~
VSA Descriptors
HTS-Binary QSAR
Focused Combinatorial Library Design
Diverse Combinatorial Library Design
Combinatorial Library Enumeration
RECAP Analysis and Synthesis

Methods Development & Deployment
~~~~~~~~~~~~~~~~~~~~~~~~~
Scientific Vector Language (SVL)
Background Computing
Cluster Computing
Computer Platforms
Java Subsystem
MOE/web

iNFO:
http://www.chemcomp.com/software.htm

iNSTALL iNFO:
1.) unpack the files
2.) burn or mount the image
3.) install
4.) Check Shooters dir !

http://uploaded.to/file/4vmd59/M ... -SHooTERS.part1.rar
http://uploaded.to/file/jnprt3/M ... -SHooTERS.part2.rar
http://uploaded.to/file/49w4uh/M ... -SHooTERS.part3.rar
http://uploaded.to/file/z7tz8t/M ... -SHooTERS.part4.rar

[ Last edited by woshilsh on 2009-6-13 at 22:50 ]

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