Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0.1/CADDSuite-description.txt @ 9:2cff9609f2c7

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
parents
children
comparison
equal deleted inserted replaced
8:9ab6da6cd36c 9:2cff9609f2c7
1 This package contains tools belonging to
2 CADDSuite: A flexible and open framework for Computer-Aided Drug Design
3
4 There are tools for the following tasks:
5
6 Get Data:
7 - CombiLibGenerator: generate R-group decorated ligands
8 - DBExporter: fetch (filtered) molecules from DB
9
10 Preparation of input:
11 - PDBCutter: separate ligand and receptor
12 - ProteinProtonator: protonate protein structures
13 - BindingDBCleaner: fix data from bindingdb.org
14 - EvenSplit: generate splits w/ equal property range
15 - PropertyModifier: modify property tags
16 - LigandFileSplitter: split molecule files
17 - Ligand3DGenerator: generate 3D coordinates for small molecules
18
19 Structure checks and evaluations:
20 - ProteinCheck: evaluate protein quality
21 - LigCheck: chemical sanity check for ligands
22
23 QuEasy (QSAR):
24 - InputReader: read molecules and generate features
25 - ModelCreator: create a QSAR model
26 - FeatureSelector: automatically select features of a QSAR model
27 - Validator: evaluate quality of a QSAR model
28 - MolPredictor: predict molecule activities with QSAR model
29 - AutoModel: automatically find best QSAR model
30
31 Docking:
32 - WaterFinder: find strongly bound water molecules
33 - SpatialConstraintDefiner: define spatial constraint
34 - InteractionConstraintDefiner: define interaction constraint
35 - ConstraintsFinder: find strongly interacting residues
36 - PocketDetector: detect ligand binding pocket
37 - GridBuilder: precalculate grids for docking
38 - IMGDock: run Iterative Multi-Greedy Docking
39
40 Rescoring:
41 - SimpleRescorer: rescore docking results
42 - TaGRes-train: Target-specific Grid-Rescoring, training
43 - TaGRes: Target-specific Grid-Rescoring
44 - AntitargetRescoring: rescore w/ respect to antitarget
45
46 Analysis:
47 - ScoreAnalyzer: generate ROC or enrichment plots
48 - SimilarityAnalyzer: analyze similarity between two molecule sets
49 - PropertyPlotter: plot molecule properties
50 - RMSDCalculator: calculate RMSD between conformations
51 - VendorFinder: search vendors for compounds
52
53 Convert, combine and store:
54 - DockResultMerger: merge docking output files and/or filter them
55 - MolCombine: combine molecular files
56 - DBImporter: import molecules into DB
57 - Converter: interconvert molecular file-formats
58 - MolDepict: generate structure diagrams
59 - VendorFinder: search vendors for compounds
60
61 For more information about an individual tool, please call the tool without any parameters (or with '-help').