Common Feature Pharmacophore Generation

Information

Status

Success

User

16606

Elapsed Time

00:02:22

Start	09/26/22 14:42:59
Finish	09/26/22 14:45:21

Server Name

AbdusemiAbduweli

DS Version	19.1.0.18287
PP Version	19.1.0.1963
DS Client Version	19.1.0.18287
Server Ports	9944 (9943)
OS Distribution	Windows
OS Version	10.0.22000
Memory Total	23.85 GB
Memory Free	12.87 GB

Summary

Generated 5 hypotheses

Validation with Known Actives/Inactives
Pharmacophore	Total Actives	Total Inactives	True Positives	True Negatives	False Positives	False Negatives	Sensitivity	Specificity
Pharmacophore_1	18	19	18	2	17	0	1	0.10526
Pharmacophore_2	18	19	18	2	17	0	1	0.10526
Pharmacophore_3	18	19	18	2	17	0	1	0.10526
Pharmacophore_4	18	19	18	2	17	0	1	0.10526
Pharmacophore_5	18	19	18	2	17	0	1	0.10526

Details

	Features	Rank	Direct Hit	Partial Hit	Max Fit
1	PZHHAA	96.678	111111	000000	6
2	PZHHAA	96.599	111111	000000	6
3	PHHHAA	94.827	111111	000000	6
4	PHHHAA	92.807	111111	000000	6
5	PZHHAA	91.656	111111	000000	6

Results

Atom Mappings

Detailed Log File

Ligands Aligned to Pharmacophore 1

Ligands Aligned to Pharmacophore 2

Ligands Aligned to Pharmacophore 3

Ligands Aligned to Pharmacophore 4

Ligands Aligned to Pharmacophore 5

Log File

Molecular Properties

Output Pharmacophore 1

Output Pharmacophore 2

Output Pharmacophore 3

Output Pharmacophore 4

Output Pharmacophore 5

View Aligned Ligands 1

View Aligned Ligands 2

View Aligned Ligands 3

View Aligned Ligands 4

View Aligned Ligands 5

Parameters

Protocol Settings

Protocol.pr_xml

Input Ligands

5HT2c_ligands.sd

Preprocessing

Conformation Generation

BEST

Maximum Conformations	200
Discard Existing Conformations	True
Energy Threshold	10
Ring Fragments File
Save Conformations	False
Parallel Processing	False
Parallel Processing Batch Size	4
Parallel Processing Server	localhost
Parallel Processing Server Processes	2
Parallel Processing Preserve Order	True

Features

HB_ACCEPTOR 0 5,HB_DONOR 0 5,HYDROPHOBIC 0 5,HYDROPHOBIC_aromatic 0 5,POS_IONIZABLE 0 5

Maximum Pharmacophores

Minimum Interfeature Distance

2.97

Maximum Excluded Volumes

Validation

True

Active Ligands

active_ligands.sd

Inactive Ligands

inactive_ligands.sd

Conformation Generation

FAST

Conformation Generation Maximum Conformations

250

Conformation Generation Discard Existing Conformations

True

Conformation Generation Ring Fragments File

Conformation Generation Energy Threshold

20.0

Fitting Method

Rigid

Maximum Omitted Features

-1

Advanced

Minimum Features	1
Maximum Features	10
Number of Leads That May Miss	1
Minimum Feature Points	4
Minimum Features in Moderately Active	4
Feature Misses	1
Complete Misses	0
Stereoisomers As Different Molecules	False
Align Ligands to Hypothesis	True
Best Mapping Only	True
Check Superposition	True
Superposition Error	1.0
Scale Feature Blob Size	1.0
Maximum Mappings	1000
Maximum Confs Per Mapping	1000
Memory	512
Explore Exhaustive HBond Geometry	True
Catalyst Parameter File