qsardb

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.: []

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
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 , ).
 * ADlogP**