Anti-flavi: A web platform to predict inhibitors of flaviviruses using QSAR and peptidomimetic approaches Akanksha Rajput and Manoj Kumar* Virology Discovery Unit and Bioinformatics Centre, Institute of Microbial Technology, Council of Scientific and Industrial Research (CSIR), Sector 39-A, Chandigarh-160036, India
*To whom correspondence should be addressed. Tel: +91 172 6665453; Fax: +91 172 2690585; Email: manojk@imtech.res.in Supplementary information Supplementary Figures Supplementary Figure S1. Scatter plot for Actual vs Predicted inhibition for the independent validation data set on the Random Forest developed models on A. anti-flavi chemicals and B. anti-flavi peptides Supplementary Figure S2. Residual plot for Residuals vs Predicted inhibition for the independent validation data set on the Random Forest developed models on A. anti-flavi chemicals and B. anti-flavi peptides Supplementary Figure S3. 2-Dimensional plot showing the chemical spacing of 655 anti-flavi chemicals embedded in 2D space with 58 different clusters Supplementary Table S1. Description of the top most 124 contributing features of anti-flavi chemicals Supplementary Table S2. Description of the top most 19 contributing features of anti-flavi peptides Supplementary Table S3. Actual and predicted pIC50 of 216 independent validation data set of chemicals Supplementary Table S4. Actual and predicted pIC50 of 12 independent validation data set of peptides Supplementary Table S5. The actual and predicted pIC50 of the decoy sets
*To whom correspondence should be addressed. Tel: +91 172 6665453; Fax: +91 172 2690585; Email: manojk@imtech.res.in Supplementary information Supplementary Figures Supplementary Figure S1. Scatter plot for Actual vs Predicted inhibition for the independent validation data set on the Random Forest developed models on A. anti-flavi chemicals and B. anti-flavi peptides Supplementary Figure S2. Residual plot for Residuals vs Predicted inhibition for the independent validation data set on the Random Forest developed models on A. anti-flavi chemicals and B. anti-flavi peptides Supplementary Figure S3. 2-Dimensional plot showing the chemical spacing of 655 anti-flavi chemicals embedded in 2D space with 58 different clusters Supplementary Table S1. Description of the top most 124 contributing features of anti-flavi chemicals Supplementary Table S2. Description of the top most 19 contributing features of anti-flavi peptides Supplementary Table S3. Actual and predicted pIC50 of 216 independent validation data set of chemicals Supplementary Table S4. Actual and predicted pIC50 of 12 independent validation data set of peptides Supplementary Table S5. The actual and predicted pIC50 of the decoy sets