Alex2000 发表于 2012-12-18 17:54:46

schrodinger small-molecule drug discovery suite introduction

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   

greatzdl 发表于 2015-6-16 18:15:45

ts2009 发表于 2012-12-18 19:03
买了下直接花掉一半身价。。。

敢问一下 你身价多少？

xiaohu 发表于 2012-12-18 18:01:16

金币不够:(

wl507586 发表于 2012-12-18 18:11:36

虽然在用，不过想感受下win32，可惜，穷人啊...

ts2009 发表于 2012-12-18 19:03:49

:(买了下直接花掉一半身价。。。

大工-阿里巴巴 发表于 2012-12-18 19:27:23

ts2009 发表于 2012-12-18 19:03 static/image/common/back.gif
买了下直接花掉一半身价。。。

苏州大学的对吧~我们很久之前在小木虫上对过话的~哈哈，zh1987hs

xufund 发表于 2012-12-19 06:26:56

穷人啊！看看而已

yaohua009 发表于 2012-12-19 09:08:18

手里有2009版，有钱再更新一下！

dejunchem 发表于 2012-12-19 11:21:47

ts2009 发表于 2012-12-18 19:03 static/image/common/back.gif
买了下直接花掉一半身价。。。

h哈哈，多来论坛赚回来。
金币还是很好赚的，哈哈~

ts2009 发表于 2012-12-19 13:32:20

大工-阿里巴巴 发表于 2012-12-18 19:27 static/image/common/back.gif
苏州大学的对吧~我们很久之前在小木虫上对过话的~哈哈，zh1987hs

呵呵是的有段时间 我就是不怎么喜欢改ID啊 以后多多交流

ts2009 发表于 2012-12-19 13:33:22

dejunchem 发表于 2012-12-19 11:21 static/image/common/back.gif
h哈哈，多来论坛赚回来。
金币还是很好赚的，哈哈~

:funk:呵呵
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