论坛风格切换
 
  • 帖子
  • 日志
  • 用户
  • 版块
  • 群组
帖子
购买邀请后未收到邀请联系sdbeta@qq.com
  • 2244阅读
  • 20回复

[行业软件]Cresset-BMD Flare v10.0.1 [复制链接]

上一主题 下一主题
离线pony8000
 

发帖
53479
今日发帖
最后登录
2025-06-04
只看楼主 正序阅读 使用道具 楼主  发表于: 2024-09-03 08:22:54

Cresset-BMD Flare is a comprehensive drug design platform including both structure-based and ligand-based methods.


Capabilities in Flare V10 include:
  • Smart import and handling of protein-ligand complexes
  • Accurate and reliable protein preparation
  • Ligand preparation, including enumeration of stereo centers, stripping of salts, protonation at pH 7 and tautomer enumeration
  • Sequence alignment and superimposition
  • Accurate docking using Lead Finder
  • Advanced ligand-based conformation hunt and alignment
  • Pharmacophore building with FieldTemplater
  • Electrostatic Complementarity maps and score
  • Protein interaction potentials
  • Qualitative Structure-Activity Relationship analysis using Activity Atlas and Activity Miner
  • Quantitative SAR models of regression and classification using Field QSAR and machine learning methods
  • Enumeration to generate libraries and arrays based on more than 100 popular synthetic chemistry reactions
  • Chemical exploration of a hit or lead compound using Hit Expander
  • R-Group Decomposition and Analysis
  • Scaffold hopping and bioisostere replacement using Spark
  • Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) calculations of ligand-protein binding free energy on individual protein conformations or on conformations ensembles from Molecular Dynamics
  • Quantum Mechanics calculations on ligands
  • Free Energy Perturbation simulations
  • Support for the Open Force Field
  • Molecular Dynamics
  • Automatic creation of custom torsional parameters for ligands in support of Dynamics and FEP calculations
  • 3D-RISM water analysis
  • MD-based analysis of water thermodynamics with GIST
  • Pocket detection to identify potential drug binding sites in the protein targets of interest
  • Homology modeling to create reliable 3D structures for the targets of interest
  • WaterSwap analysis for ligand and binding site energetics
  • Minimization of protein ligand complexes using XED and OpenMM
  • The Flare Python API

本部分内容设定了隐藏,需要回复后才能看到




软件下载咨询邮箱: sdbeta@qq.com (回复及时)
 
精品软件:百度搜闪电软件园  最新软件百度搜:闪电下载吧
有问题联系 sdbeta@qq.com
离线castory809

发帖
3871
今日发帖
最后登录
2025-06-07
只看该作者 20 发表于: 2025-05-18 12:37:48
离线dgd2019

发帖
8996
今日发帖
最后登录
2025-06-07
只看该作者 19 发表于: 2025-05-17 20:47:30
        
离线dgd2019

发帖
8996
今日发帖
最后登录
2025-06-07
只看该作者 18 发表于: 2025-05-16 12:02:51
        
离线dgd2019

发帖
8996
今日发帖
最后登录
2025-06-07
只看该作者 17 发表于: 2025-05-16 09:23:38
      
离线aehxing

发帖
27
今日发帖
最后登录
2025-05-07
只看该作者 16 发表于: 2025-04-23 16:32:54
0000000000000000000000000000000000
离线binbzou

发帖
253
今日发帖
最后登录
2025-06-06
只看该作者 15 发表于: 2025-01-17 06:55:17
谢谢分享!
离线ziyege

发帖
2
今日发帖
最后登录
2025-01-07
只看该作者 14 发表于: 2024-12-05 13:25:36
感谢分享
离线chen0228

发帖
175
今日发帖
最后登录
2025-04-08
只看该作者 13 发表于: 2024-11-15 23:40:19
    
离线carrotgirl

发帖
5
今日发帖
最后登录
2024-09-28
只看该作者 12 发表于: 2024-09-28 20:41:17
文件下载解压之后提示文件损坏哎