The following supporting information can be found in the S1 to S6 Tables.

dataset

posted on 2024-01-16, 18:26 authored by Magdi E. A. Zaki, Sami A. AL-Hussain, Aamal A. Al-Mutairi, Abdul Samad, Vijay H. Masand, Rahul G. Ingle, Vivek Digamber Rathod, Nikita Maruti Gaikwad, Summya Rashid, Pravin N. Khatale, Pramod V. Burakale, Rahul D. Jawarkar

Table S1: Presentation of ChEMBL id, smiles notation, IC₅₀ and pIC₅₀ values for 106 dataset compounds. Table S2: Display of calculated molecular descriptor for the 106 dataset compounds. Table S3: Presentation of the formulas for calculating these statistical parameters. Table S4: Presentation of training set, test set, experimental pIC₅₀, predicted pIC₅₀ and residuals for the QSAR model 1. Table S5: Presentation of training set, test set, experimental pIC₅₀, predicted pIC₅₀ and residuals for the QSAR model 2. Table S6: Presentation of calculated descriptors and predicted pIC₅₀ values by QSAR-based virtual screening.