|
|
马上注册，结交更多好友，下载更多分子模拟资源。
您需要 登录 才可以下载或查看，没有帐号？我想注册
x
Included Programs:- Canvas
- CombiGlide
- ConfGen
- Core Hopping
- Desmond
- Epik
- Field-Based QSAR
- Glide
- Induced Fit
- Jaguar
- KNIME Extensions
- Liaison
- LigPrep
- MacroModel
- Maestro
- Maestro Elements
- Phase
- Phase Shape
- Prime
- PrimeX
- Protein Preparation Wizard
- QM-Polarized Ligand Docking
- QSite
- QikProp
- SiteMap
Wide range of virtual screening options, spanning the spectrum
of speed vs. accuracy tradeoffs • 2D/3D QSAR with a large selection of fingerprint options • Shape-based screening, with or without atom properties • Ligand-based pharmacophore modeling • e-Pharmacophore modeling incorporating ligand-receptor interaction energies • Flexible ligand docking with industry-leading Glide • SIFt — structure interaction fingerprint analysis • Induced-fit docking with receptor flexibility • Covalent docking • 2D ligand interaction diagrams Advanced computations to estimate binding affinity and to rank-order compounds • Embrace post-docking refinement • Prime MM/GBSA • Free energy perturbation (FEP) theory • Linear interaction approximation (LIA) • QM-polarized ligand docking Analyses to predict, prepare, refine, and characterize target structure
and binding modes • Protein crystal structure refinement • Protein structure analysis and homology modeling • GPCR and hERG modeling • Protein binding site identification and analysis • Multiple binding mode prediction Complete set of utilities to prepare, analyze, and filter ligand structures and to
create and design ligand libraries • 2D to 3D structure conversion, with emphasis on bioactive conformers • Tautomeric state enumeration and analysis • Ligand interaction diagram • Commercially-available compound database • Flexible ligand superposition • Combinatorial library creation • Core hopping • Filter compound libraries based on predicted ADME properties • R-group analysis General modeling tools that can be applied across a wide range of chemical systems • High-performance QM calculations, in gas phase and in solution • MM/MD simulations, with implicit or explicit solvents • Small molecule and macromolecular conformational analyses • Mixed-mode QM/MM calculations for ground state and reactivity studies Fully supported by state-of-the-art visualization and workflow automation tools • Unified graphical user interface, Maestro, that serves all computations • Publication-quality graphics and flexible analysis • KNIME Extensions and customizable workflows • Python API |
|
窥视卡
雷达卡
发表于 2012-12-18 17:54:46
提升卡
置顶卡
沉默卡
喧嚣卡
变色卡
千斤顶
显身卡
呵呵
