1 research outputs found
Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals
Chemically
induced skin sensitization is a complex immunological
disease with a profound impact on quality of life and working ability.
Despite some progress in developing alternative methods for assessing
the skin sensitization potential of chemical substances, there is
no in vitro test that correlates well with human data. Computational
QSAR models provide a rapid screening approach and contribute valuable
information for the assessment of chemical toxicity. We describe the
development of a freely accessible web-based and mobile application
for the identification of potential skin sensitizers. The application
is based on previously developed binary QSAR models of skin sensitization
potential from human (109 compounds) and murine local lymph node assay
(LLNA, 515 compounds) data with good external correct classification
rate (0.70–0.81 and 0.72–0.84, respectively). We also
included a multiclass skin sensitization potency model based on LLNA
data (accuracy ranging between 0.73 and 0.76). When a user evaluates
a compound in the web app, the outputs are (i) binary predictions
of human and murine skin sensitization potential; (ii) multiclass
prediction of murine skin sensitization; and (iii) probability maps
illustrating the predicted contribution of chemical fragments. The
app is the first tool available that incorporates quantitative structure–activity
relationship (QSAR) models based on human data as well as multiclass
models for LLNA. The Pred-Skin web app version 1.0 is freely available
for the web, iOS, and Android (in development) at the LabMol web portal
(http://labmol.com.br/predskin/), in the Apple Store, and on Google Play, respectively. We will
continuously update the app as new skin sensitization data and respective
models become available