QsarDB

We compile here our best models which are deployed using the QsarDB Open Digital Repository developed by Villu Ruusmann. All our models and associated data are made available under a CC0 license. The following tables list the physical chemical property being modeled along with the number, n, of molecules used in training, the out-of-bag (OOB) R-squared and root-mean-square-error (RMSE), the most important descriptor (CDK), a link to the model's open lab notebook page, a link (handle) to the QsarDB service which can be used for predicting the property for new molecules, and the date when the model was last modified.

Using the models

The models may be used in several ways. Offline, the models can be used either by downloading and interrogating the QDB archive (instructions) available on the model's QsarDB page or by downloading the serialized model and running it in R (instructions) available on the model's open lab notebook page. Online, the models can be used via the web form interface on the model's QDB predictor page or as a web service by passing a SMILES to the QDB model page, e.g.: http://www.qsardb.org/repository/service/predictor/10967/96/models/rf?CCO

Random Forest Models

Abraham General Solvation Model Solvent Parameters
property
n
OOB R2
OOB RMSE
Descriptor
REF
QsarDB
Updated
c
63
0.45
0.08
nHBDon
ASM002
10967/6
2012-05-22
e
63
0.40
0.14
XLogP
ASM002
10967/93
2012-05-28
s
63
0.81
0.28
ATSc1
ASM002
10967/94
2012-05-28
a
63
0.96
0.35
nHBAcc
ASM002
10967/95
2012-05-28
b
63
0.75
0.24
khs.sOH
ASM002
10967/96
2012-05-29
v
63
0.68
0.19
TopoPSA
ASM002
10967/97
2012-05-29

Abraham General Solvation Model Solute Descriptors
property
n
OOB R2
OOB RMSE
Descriptor
REF
QsarDB
Updated
E
2134
0.96
0.154
TopoPSA
ADM003
10967/98
2012-06-05
S
2206
0.82
0.281
nAtomP
ADM003
10967/99
2012-06-05
A
2206
0.75
0.146
nHBDon
ADM003
10967/100
2012-06-05
B
2192
0.91
0.141
nHBAcc
ADM003
10967/101
2012-06-05
V
2206
0.98
0.091
VABC
ADM003
10967/102
2012-06-05
L
1962
0.96
0.621
ATSp1
ADM003
10967/103
2012-06-05

Melting Point Models
property
n
OOB R2
OOB RMSE
Descriptor
REF
QsarDB
Updated
mpC
2704
0.83
38.1
nHBDon
ONSMP010
10967/104
2012-06-13

Webservices Based Upon The Models

ADlogP
Following our analysis of the current linear models for logP using Abraham Descriptors, we have implemented a web service to predict logP (example using CSID , example using common name , php code).