Table 4 The current tools that can be used for SAR modelling
From: ChemSAR: an online pipelining platform for molecular SAR modeling
Tool name | Type | Structure preprocessing | Data preprocessing | Molecular representation | Feature selection | Model selection | Algorithm type | Fees/register | Coupling |
|---|---|---|---|---|---|---|---|---|---|
ChemSAR | Online | ✓ | ✓ | ✓ | ✓ | ✓ | I | Free | Low |
OCHEM | Database | ✓ | ✓ | ✓ | ✓ | I, II | Restricted | High | |
Chembench | Online | ✓ | ✓ | ✓ | ✓ | ✓ | I, II | Need register | High |
Vcclab | Online | ✓ | ✓ | I | Free | Low | |||
OpenTox | Online | For toxicity prediction | Free | High | |||||
QSAR4U | Online | ✓ | Built-in models | Free | High | ||||
camb | R package | ✓ | ✓ | ✓ | ✓ | ✓ | I, II | Free | Low |
AZOrange | Software | ✓ | ✓ | ✓ | Disabled for invalid dependences | Free | Low | ||
RRegrs | R package | ✓ | ✓ | II | Free | Low | |||
eTOXlab | Software | ✓ | ✓ | ✓ | ✓ | Models for production environments | Free | High | |
QSARINS | Software | ✓ | ✓ | II | Restricted | High | |||
OECD QSAR Toolbox | Software | ✓ | Models for data gap filling | Restricted | High | ||||
MOLGEN QSPR | Software | ✓ | II | Free | High | ||||
BuildQSAR | Software | ✓ | II | Free | High | ||||
McQSAR | Software | ✓ | II | Free | High | ||||
StarDrop | Software | ✓ | ✓ | I, II | Commercial | – | |||
MOE | Software | ✓ | ✓ | I, II | Commercial | Low | |||
DS | Software | ✓ | ✓ | I, II | Commercial | Low |